SCS-C002275
cerevisterol
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
Eutypella scoparia
(Bastoid fusarium polycoper)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Diatrypaceae
Genus
Eutypella
Species
Eutypella scoparia
South China Sea
· -139m
· 18°42.878′N,111°2.797′E
Chinese Traditional and Herbal Drugs, 2011, 42(3), 432-436.
Iciligorgia sp.
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Iciligorgia
Species
Iciligorgia sp.
South China Sea
DOI:
10.1002/cbdv.202000266
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
430.7 Da
Threshold ≤ 500
ALogP
5.50
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H46O3
Molecular Weight:
430.7000 Da
SMILES:
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
ARXHRTZAVQOQEU-BRVLHLJYSA-N
InChI:
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1
Calculated Properties
ALogP:
5.496 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.8571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002275
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
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Bone metabolism / Osteoclast | modulatory | osteoclastic differentiation | The other compounds showed no significant effects of osteoclast differentiation at 0.5 or 1.0 μM | 10.1002/cbdv.202000266 Chemistry & Biodiversity |