SCS-C004762
26-methylergosta-5,24(28)-dien-3β-ol
Pathway: Terpenoids
Superclass: Steroids
Class: 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
Geodia japonica
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Tetractinellida
Family
Geodiidae
Genus
Geodia
Species
Geodia japonica
South China Sea
DOI:
10.1021/np0100789
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
426.7 Da
Threshold ≤ 500
ALogP
7.12
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H46O2
Molecular Weight:
426.6850 Da
SMILES:
C=C(CC[C@@H](C)[C@H]1CCC2C3C(=O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)[C@@H](C)CC
InChIKey:
SKHJNKSCMROGMW-OZXORTHISA-N
InChI:
InChI=1S/C29H46O2/c1-7-18(2)19(3)8-9-20(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-18,20,22-25,27,30H,3,7-16H2,1-2,4-6H3/t18-,20+,22-,23+,24?,25?,27?,28-,29+/m0/s1
Calculated Properties
ALogP:
7.124 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8276 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004762
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.