SCS-C007009
Subergorgiaol E
Pathway: Terpenoids
Superclass: Steroids
Class: Stigmastane steroids | Vitamin D3 and derivatives
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
Subergorgia rubra
(NA)
Original source name: Subergorgia rubra (S. rubra)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Subergorgia
Species
Subergorgia rubra
South China Sea
· 20 m
DOI:
10.1016/j.steroids.2014.12.001
· Steroids
Drug-likeness (Lipinski Ro5)
Molecular Weight
444.7 Da
Threshold ≤ 500
ALogP
6.65
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H48O3
Molecular Weight:
444.7000 Da
SMILES:
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H](O)[C@@]2(O)CCc1cc(O)ccc1C)C(C)C
InChIKey:
VUUNZLAMQXIGII-HYFHUQNUSA-N
InChI:
InChI=1S/C29H48O3/c1-7-22(19(2)3)10-8-21(5)25-12-13-26-28(25,6)16-15-27(31)29(26,32)17-14-23-18-24(30)11-9-20(23)4/h9,11,18-19,21-22,25-27,30-32H,7-8,10,12-17H2,1-6H3/t21-,22-,25-,26-,27-,28-,29-/m1/s1
Calculated Properties
ALogP:
6.650 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
9
Ring Count:
3
(1 aromatic)
Chiral Centers:
7
Fsp³:
0.7931 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007009
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Stigmastane steroids
Vitamin D3 and derivatives
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 | IC50 | CaSki cervical carcinoma cell line | 24.7 μM | 10.1016/j.steroids.2014.12.001 Steroids |
| Antitumor | IC50 | HepG2 hepatoma cell line | 29.0 μM | 10.1016/j.steroids.2014.12.001 Steroids |