SCS-C000077
4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Friedelane triterpenoids
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
Drug-likeness (Lipinski Ro5)
Molecular Weight
426.7 Da
Threshold ≤ 500
ALogP
8.46
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H50O
Molecular Weight:
426.7000 Da
SMILES:
CC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C
InChIKey:
OFMXGFHWLZPCFL-UHFFFAOYSA-N
InChI:
InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3
Calculated Properties
ALogP:
8.457 lipophilicity
TPSA:
17.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
5
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.9667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000077
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Friedelane triterpenoids
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 | KB, KBv200, MCF-7, MCF-7/adr, A549 | > 50.0 μM | 10.3390/md8041094 Marine Drugs |