SCS-C002523
ergosta-8,22-dien-3,5α,6β,7α-tetrol
Pathway: Terpenoids
Superclass: Steroids
Class: Ergostane 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
Melitodes squarnata
(Melitodes squarnata)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Melitodes
Species
Melitodes squarnata
Sanya
Chemical Constituents of South China Sea Gorgonian Melitodes squarnata Nutting.
Drug-likeness (Lipinski Ro5)
Molecular Weight
446.3 Da
Threshold ≤ 500
ALogP
4.61
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:
C28H46O4
Molecular Weight:
446.3400 Da
SMILES:
CC(C)[C@@H](C)/C=C/[C@@H](C)C1CCC2=C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@]1(O)[C@H](O)[C@H]3O
InChIKey:
WHUHGDKCTXRPAK-CPOFPMITSA-N
InChI:
InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,16-20,22,24-25,29-32H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20?,22?,24-,25+,26+,27+,28-/m0/s1
Calculated Properties
ALogP:
4.611 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:
10
Fsp³:
0.8571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002523
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.