SCS-C005716
klyflaccisteroid B
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids | Ergostane steroids
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
Klyxum flaccidum
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Cladiellidae
Genus
Klyxum
Species
Klyxum flaccidum
Xiaoliuqiu Island
DOI:
10.1039/c4ra13977a
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
428.7 Da
Threshold ≤ 500
ALogP
6.92
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H48O2
Molecular Weight:
428.7010 Da
SMILES:
C/C(C[C@@H](C)[C@H](C)C(C)C)=C1/[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
XRJWUIKTBDJYJM-ZNJJFGTESA-N
InChI:
InChI=1S/C29H48O2/c1-17(2)20(5)18(3)14-19(4)27-26(31)16-25-23-9-8-21-15-22(30)10-12-28(21,6)24(23)11-13-29(25,27)7/h8,17-18,20,22-26,30-31H,9-16H2,1-7H3/b27-19+/t18-,20-,22+,23-,24+,25+,26+,28+,29+/m1/s1
Calculated Properties
ALogP:
6.916 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8621 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005716
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.