SCS-C004191
anthogorgsteroid C
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
Anthogorgia sp.
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Anthogorgia
Species
NA
Beihai
DOI:
10.1002/hlca.201100384
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
434.7 Da
Threshold ≤ 500
ALogP
4.30
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:
C27H46O4
Molecular Weight:
434.6610 Da
SMILES:
CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
MJNZDOFSKGXVJU-JDGHTDOASA-N
InChI:
InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h6,8,16-24,28-31H,7,9-15H2,1-5H3/b8-6+/t17-,18+,19+,20-,21+,22+,23-,24-,25-,26+,27+/m1/s1
Calculated Properties
ALogP:
4.301 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.9259 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004191
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.