SCS-C003782
numesterol A
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sinularia microclavata
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia microclavata
Sanya Bay
DOI:
10.1039/np9910800097
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
448.7 Da
Threshold ≤ 500
ALogP
4.69
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C28H48O4
Molecular Weight:
448.6880 Da
SMILES:
C=C(CCC(C)[C@H]1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey:
CXPIFTPKWGXGCI-DKTSRNHHSA-N
InChI:
InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-14-25(31)28(32)15-19(29)13-24(30)27(28,6)23(20)11-12-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3/t18?,19-,20?,21+,22?,23?,24-,25+,26+,27-,28-/m0/s1
Calculated Properties
ALogP:
4.691 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.9286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003782
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.