SCS-C004755
philinopgenin A
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Lanostane, Tirucallane and Euphane triterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Colochirus quadrangularis
(NA)
Kingdom
Metazoa
Phylum
Echinodermata
Class
Holothuroidea
Order
Dendrochirotida
Family
Cucumariidae
Genus
Colochirus
Species
Colochirus quadrangularis
South China Sea
DOI:
10.3390/md204185
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
512.7 Da
Threshold ≤ 500
ALogP
6.54
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H48O5
Molecular Weight:
512.7310 Da
SMILES:
CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@@]23C(=O)O[C@@](C)(CCC=C(C)C)[C@@H]13
InChIKey:
VWAOFCTYXJJARX-NWLJJKCSSA-N
InChI:
InChI=1S/C32H48O5/c1-19(2)10-9-15-31(8)26-23(36-20(3)33)18-30(7)22-11-12-24-28(4,5)25(34)14-16-29(24,6)21(22)13-17-32(26,30)27(35)37-31/h10,13,22-26,34H,9,11-12,14-18H2,1-8H3/t22-,23+,24+,25+,26-,29-,30+,31+,32-/m1/s1
Calculated Properties
ALogP:
6.536 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
5
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004755
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Lanostane, Tirucallane and Euphane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.