SCS-C003679
anthenoside E
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
770.0 Da
Threshold ≤ 500
ALogP
2.25
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
13
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C41H69O13
Molecular Weight:
769.9900 Da
SMILES:
COC[C@H](O)[C@@H]1O[C@@H](O[C@@H]2CC3=C4[C@@H](O)[C@@H](O)[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H](C)CCCC(C)C)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)COC)[CH][C@H]1O
InChIKey:
MDBHIGGBRKNCIG-HYQIAKQZSA-N
InChI:
InChI=1S/C41H69O13/c1-20(2)9-8-10-21(3)32-30(16-24-31-23(12-14-41(24,32)5)40(4)13-11-22(42)15-25(40)33(46)34(31)47)52-39-35(48)37(36(53-39)28(45)19-50-7)54-38-26(43)17-29(51-38)27(44)18-49-6/h17,20-23,25-30,32-39,42-48H,8-16,18-19H2,1-7H3/t21-,22-,23+,25-,26-,27+,28+,29-,30-,32+,33+,34-,35-,36+,37-,38+,39-,40-,41+/m1/s1
Calculated Properties
ALogP:
2.245 lipophilicity
TPSA:
196.99 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
13
Rotatable Bonds:
15
Ring Count:
6
(0 aromatic)
Chiral Centers:
19
Fsp³:
0.9268 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003679
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.