SCS-C002458
(22E,24R)-ergosta-5,22-dien-3β-ol
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
Muricella sibogae
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Muricella
Species
Muricella sibogae
Weizhou Island
· -15~-30m
Chinese Journal of Marine Drugs, 2016, 35(1), 65-68.
Drug-likeness (Lipinski Ro5)
Molecular Weight
398.3 Da
Threshold ≤ 500
ALogP
7.41
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H46O
Molecular Weight:
398.3300 Da
SMILES:
CC(C)C(C)C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIKey:
OILXMJHPFNGGTO-UHFFFAOYSA-N
InChI:
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3
Calculated Properties
ALogP:
7.411 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002458
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 |
|---|---|---|---|---|
| Antitumor | — | HeLa, K562 | 50.0 μg/mL | — |