NAV

Avicin D

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Avicin D
DrugBank Accession Number
DB17240
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 2083.279
Monoisotopic: 2081.982026515
Chemical Formula
C98H155NO46
Synonyms
  • Elliptoside e
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
69451KN1RO
CAS number
197787-20-5
InChI Key
HKEDBKXRDHFCFB-LUAQNYIXSA-N
InChI
InChI=1S/C98H155NO46/c1-16-93(11,127)26-18-20-45(34-101)81(125)139-75-41(4)132-87(73(122)69(75)118)145-94(12,17-2)27-19-21-44(33-100)80(124)137-57-32-98(90(126)144-89-79(68(117)62(111)50(36-103)135-89)143-86-74(123)77(141-85-72(121)66(115)61(110)49(35-102)133-85)76(42(5)131-86)140-84-71(120)63(112)51(37-104)134-84)47(30-91(57,7)8)46-22-23-54-95(13)28-25-56(92(9,10)53(95)24-29-96(54,14)97(46,15)31-55(98)107)138-82-58(99-43(6)105)65(114)64(113)52(136-82)39-129-88-78(67(116)59(108)40(3)130-88)142-83-70(119)60(109)48(106)38-128-83/h16-17,20-22,40-42,47-79,82-89,100-104,106-123,127H,1-2,18-19,23-39H2,3-15H3,(H,99,105)/b44-21+,45-20+/t40-,41-,42+,47+,48-,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62-,63+,64-,65-,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78-,79-,82+,83+,84+,85+,86+,87+,88-,89+,93+,94+,95+,96-,97-,98-/m1/s1
IUPAC Name
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2E,6R)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
SMILES
[H][C@@]1(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC(=O)[C@]34C[C@H](OC(=O)C(\CO)=C\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(\CO)=C\CC[C@@](C)(O)C=C)[C@H](O)[C@H]5O)C=C)C(C)(C)C[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](CO[C@@H]8O[C@H](C)[C@H](O)[C@H](O)[C@H]8O[C@]8([H])OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)C(C)(C)[C@]6([H])CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@H](O)[C@@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](CO)[C@H](O)[C@H]1O

References

General References
Not Available
ChemSpider
23339551
ChEMBL
CHEMBL508651

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.08 mg/mLALOGPS
logP0.95ALOGPS
logP-3.5Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)11.56Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count43Chemaxon
Hydrogen Donor Count25Chemaxon
Polar Surface Area731.97 Å2Chemaxon
Rotatable Bond Count38Chemaxon
Refractivity490.94 m3·mol-1Chemaxon
Polarizability215.55 Å3Chemaxon
Number of Rings13Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at November 29, 2022 23:43 / Updated at December 01, 2022 11:36