SCS-C003741
anthenoside A ?
Pathway: Terpenoids
Superclass: Steroids
Class: Stigmastane 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 Bay
DOI:
10.1016/j.cclet.2009.05.012
· Chinese Chemical Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
679.9 Da
Threshold ≤ 500
ALogP
3.70
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
2 violations (MW, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C38H65NO9
Molecular Weight:
679.9360 Da
SMILES:
CC[C@H](CC[C@@H](C)[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](OC)[C@H](O)[C@H]2NC(C)=O)CC2=C3[C@@H](O)[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
InChIKey:
RNKLRQYEPYNQHD-IFWJPRPRSA-N
InChI:
InChI=1S/C38H65NO9/c1-9-22(19(2)3)11-10-20(4)30-27(47-36-31(39-21(5)41)34(45)35(46-8)28(18-40)48-36)17-25-29-24(13-15-38(25,30)7)37(6)14-12-23(42)16-26(37)32(43)33(29)44/h19-20,22-24,26-28,30-36,40,42-45H,9-18H2,1-8H3,(H,39,41)/t20-,22-,23+,24+,26-,27-,28-,30+,31-,32+,33-,34-,35+,36-,37-,38+/m1/s1
Calculated Properties
ALogP:
3.703 lipophilicity
TPSA:
157.94 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
9
Rotatable Bonds:
11
Ring Count:
5
(0 aromatic)
Chiral Centers:
16
Fsp³:
0.9211 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003741
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Stigmastane steroids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.