NAV

Jaspisamide A

Identification

Generic Name
Jaspisamide A
DrugBank Accession Number
DB03850
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 856.998
Monoisotopic: 856.446988154
Chemical Formula
C44H64N4O13
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UActin, alpha skeletal muscleNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Terpene lactones
Direct Parent
Diterpene lactones
Alternative Parents
Diterpenoids / Macrolides and analogues / Oxazoles / Heteroaromatic compounds / Secondary alcohols / Lactones / Cyclic ketones / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives
show 5 more
Substituents
Alcohol / Alkanolamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic ketone / Dialkyl ether
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VMTDLKOWOZYTPX-RZKNNNBGSA-N
InChI
InChI=1S/C44H64N4O13/c1-26-12-9-10-14-40-45-33(23-58-40)43-47-34(24-60-43)44-46-32(22-59-44)42(57-8)29(4)36(53)19-30(50)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-48(5)25-49/h10-11,14,17,22-24,26-31,37-39,42,49-51H,9,12-13,15-16,18-21,25H2,1-8H3/b14-10+,17-11+/t26-,27+,28+,29+,30+,31+,37-,38+,39+,42+/m1/s1
IUPAC Name
(10S,11R,14S,16S,20S,21R,24E)-14,16-dihydroxy-20-[(2S,3S,7R,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-en-1-yl]-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione
SMILES
[H]\C(C[C@@]([H])(OC)[C@@]([H])(C)C(=O)CC[C@]([H])(C)[C@]([H])(C[C@]1([H])OC(=O)C[C@@]([H])(O)C[C@]([H])(O)CC(=O)[C@]([H])(C)[C@]([H])(OC)C2=COC(=N2)C2=COC(=N2)C2=COC(=N2)\C([H])=C([H])\CC[C@@]1([H])C)OC)=C(\[H])N(C)CO

References

General References
Not Available
PubChem Compound
5288653
PubChem Substance
46504632
ChemSpider
4450772
ZINC
ZINC000263621129
PDBe Ligand
JAS
PDB Entries
1qz6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0213 mg/mLALOGPS
logP3.73ALOGPS
logP4.25Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)13.98Chemaxon
pKa (Strongest Basic)5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area230.15 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity244.04 m3·mol-1Chemaxon
Polarizability93.3 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5325
Blood Brain Barrier-0.8606
Caco-2 permeable-0.6702
P-glycoprotein substrateSubstrate0.7447
P-glycoprotein inhibitor IInhibitor0.6008
P-glycoprotein inhibitor IIInhibitor0.8631
Renal organic cation transporterNon-inhibitor0.911
CYP450 2C9 substrateNon-substrate0.8218
CYP450 2D6 substrateNon-substrate0.8384
CYP450 3A4 substrateSubstrate0.6037
CYP450 1A2 substrateNon-inhibitor0.8349
CYP450 2C9 inhibitorNon-inhibitor0.885
CYP450 2D6 inhibitorNon-inhibitor0.9075
CYP450 2C19 inhibitorNon-inhibitor0.8619
CYP450 3A4 inhibitorNon-inhibitor0.6722
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9291
Ames testNon AMES toxic0.6711
CarcinogenicityNon-carcinogens0.8903
BiodegradationNot ready biodegradable0.8514
Rat acute toxicity2.6260 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.924
hERG inhibition (predictor II)Non-inhibitor0.8206
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05g0-0000051390-e73d9c69c49fe1ddea99
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0adi-0000000190-4c1f93f44b1096faa9f6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1520020390-c1589060ab3f020445ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0173-1190011170-d7cf40b4039c98e3cd09
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05i3-5520049180-b5ccb10f5df2c6285ccb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-0020010090-ae8176614769dd47ace8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-293.58264
predicted
DeepCCS 1.0 (2019)
[M+H]+295.30637
predicted
DeepCCS 1.0 (2019)
[M+Na]+301.6353
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Actin, alpha skeletal muscle
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Structural constituent of cytoskeleton
Specific Function
Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells.
Gene Name
ACTA1
Uniprot ID
P68133
Uniprot Name
Actin, alpha skeletal muscle
Molecular Weight
42050.67 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52