SCS-C003693
anthenoside D
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Glycoside
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Anthenea pentagonula
(NA)
Kingdom
Metazoa
Phylum
Echinodermata
Class
Asteroidea
Order
Valvatida
Family
Oreasteridae
Genus
Anthenea
Species
Anthenea pentagonula
Sanya
DOI:
10.1021/np9007188
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
787.0 Da
Threshold ≤ 500
ALogP
1.40
Threshold ≤ 5
H-Bond Donors
8
Threshold ≤ 5
H-Bond Acceptors
14
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C41H70O14
Molecular Weight:
786.9970 Da
SMILES:
COC[C@H](O)[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CC4=C5[C@@H](O)[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H](C)CCCC(C)C)O[C@H]2[C@@H](O)COC)[C@H](O)[C@H]1O
InChIKey:
NPMVUFZESHCHRF-KRKGQSJMSA-N
InChI:
InChI=1S/C41H70O14/c1-19(2)9-8-10-20(3)29-27(16-23-28-22(12-14-41(23,29)5)40(4)13-11-21(42)15-24(40)30(45)31(28)46)52-39-34(49)37(36(54-39)26(44)18-51-7)55-38-33(48)32(47)35(53-38)25(43)17-50-6/h19-22,24-27,29-39,42-49H,8-18H2,1-7H3/t20-,21+,22+,24-,25+,26+,27-,29+,30+,31-,32-,33-,34-,35+,36+,37-,38+,39-,40-,41+/m1/s1
Calculated Properties
ALogP:
1.402 lipophilicity
TPSA:
217.22 Ų polar surface area
H-Bond Donors:
8
H-Bond Acceptors:
14
Rotatable Bonds:
15
Ring Count:
6
(0 aromatic)
Chiral Centers:
20
Fsp³:
0.9512 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003693
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.