SCS-C007236
4-methylergost-24(28)-ene-3,8-diol
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
Sinularia depressa
(soft coral)
Original source name: Sinularia depressa Tixier-Durivault
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia depressa
South China Sea
DOI:
10.1016/j.bmcl.2012.12.087
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
430.7 Da
Threshold ≤ 500
ALogP
7.00
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H50O2
Molecular Weight:
430.7170 Da
SMILES:
C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3CC[C@@]21O)C(C)C
InChIKey:
AJCLHWNOXUABDO-JXSYNQLRSA-N
InChI:
InChI=1S/C29H50O2/c1-18(2)19(3)8-9-20(4)22-10-11-25-27(22,6)16-14-26-28(7)15-13-24(30)21(5)23(28)12-17-29(25,26)31/h18,20-26,30-31H,3,8-17H2,1-2,4-7H3/t20-,21+,22-,23+,24+,25-,26-,27-,28+,29-/m1/s1
Calculated Properties
ALogP:
6.996 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.9310 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007236
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.