NAV

Reidispongiolide C

Identification

Generic Name
Reidispongiolide C
DrugBank Accession Number
DB04775
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 933.215
Monoisotopic: 932.586107396
Chemical Formula
C52H84O14
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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 / Tricarboxylic acids and derivatives / Dihydropyranones / Enoate esters / Lactones / Ketones / Oxacyclic compounds / Dialkyl ethers / Carboxylic acids
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Substituents
Aliphatic heteropolycyclic compound / Alpha,beta-unsaturated carboxylic ester / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Dihydropyranone / Diterpene lactone / Diterpenoid
show 13 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QTLSHCJDXCYLJK-VRWAWWQJSA-N
InChI
InChI=1S/C52H84O14/c1-32-16-15-17-49(56)66-52(38(7)51(64-14)34(3)20-23-43(53)36(5)44(61-11)24-25-48(54)55)35(4)19-22-40(58-8)30-45(62-12)33(2)18-21-41(59-9)31-46(63-13)37(6)47-28-39(29-50(57)65-47)27-42(26-32)60-10/h15-19,21-22,29,33-38,40-42,44-47,51-52H,20,23-28,30-31H2,1-14H3,(H,54,55)/b17-15+,21-18+,22-19+,32-16+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46-,47+,51-,52-/m0/s1
IUPAC Name
(4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodecanoic acid
SMILES
[H]/C1=C([H])\C(=O)O[C@]([H])([C@@]([H])(C)[C@@]([H])(OC)[C@@]([H])(C)CCC(=O)[C@]([H])(C)[C@@]([H])(CCC(O)=O)OC)[C@@]([H])(C)\C([H])=C([H])\[C@@]([H])(C[C@]([H])(OC)[C@@]([H])(C)\C([H])=C([H])\[C@]([H])(C[C@]([H])(OC)[C@@]([H])(C)[C@@]2([H])CC(C[C@@]([H])(C\C(C)=C\1/[H])OC)=CC(=O)O2)OC)OC

References

General References
Not Available
PubChem Compound
52946592
PubChem Substance
46506095
ChemSpider
26354100
ZINC
ZINC000263620951
PDBe Ligand
RGC
PDB Entries
2asp

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 Solubility0.000431 mg/mLALOGPS
logP5.6ALOGPS
logP7.76Chemaxon
logS-6.3ALOGPS
pKa (Strongest Acidic)4.37Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area171.58 Å2Chemaxon
Rotatable Bond Count18Chemaxon
Refractivity259.26 m3·mol-1Chemaxon
Polarizability105.23 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9226
Blood Brain Barrier+0.8502
Caco-2 permeable+0.6016
P-glycoprotein substrateSubstrate0.5356
P-glycoprotein inhibitor IInhibitor0.8238
P-glycoprotein inhibitor IIInhibitor0.7158
Renal organic cation transporterNon-inhibitor0.8332
CYP450 2C9 substrateNon-substrate0.909
CYP450 2D6 substrateNon-substrate0.8685
CYP450 3A4 substrateSubstrate0.5949
CYP450 1A2 substrateNon-inhibitor0.8417
CYP450 2C9 inhibitorNon-inhibitor0.9301
CYP450 2D6 inhibitorNon-inhibitor0.9292
CYP450 2C19 inhibitorNon-inhibitor0.7891
CYP450 3A4 inhibitorNon-inhibitor0.7797
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8867
Ames testNon AMES toxic0.6563
CarcinogenicityNon-carcinogens0.9269
BiodegradationReady biodegradable0.9034
Rat acute toxicity2.3803 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.721
hERG inhibition (predictor II)Non-inhibitor0.934
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/MSsplash10-0159-0000006196-a734bdb07bd08504b7fc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-1070000695-2d99913442a785622258
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ul9-3820000298-b474e885b2b64a718d82
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aea-0160001391-d4fd6ebe37895012294f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-4251003869-2c90cf34dc39ce91ec56
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4m-1470006593-e47109fec20da27ac292
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

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. 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 September 11, 2007 17:49 / Updated at June 12, 2020 16:52