SCS-C006486
lanosta-7,9(11)-dien-3-oxo-24,26-diol-25-methoxy
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Lanostane, Tirucallane and Euphane 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
Ganoderma luteomarginatum
(NA)
Original source name: Ganoderma luteomarginatum | G. luteomarginatum
Kingdom
Fungi
Phylum
Basidiomycota
Class
Agaricomycetes
Order
Polyporales
Family
Polyporaceae
Genus
Ganoderma
Species
Ganoderma luteomarginatum
South China Sea
DOI:
10.3390/molecules27206989
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
486.7 Da
Threshold ≤ 500
ALogP
6.26
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C31H50O4
Molecular Weight:
486.7370 Da
SMILES:
COC(C)(CO)C(O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey:
ZNRFYSWGTBEPEG-LJWQGAAOSA-N
InChI:
InChI=1S/C31H50O4/c1-20(9-12-26(34)31(7,19-32)35-8)21-13-17-30(6)23-10-11-24-27(2,3)25(33)15-16-28(24,4)22(23)14-18-29(21,30)5/h10,14,20-21,24,26,32,34H,9,11-13,15-19H2,1-8H3/t20-,21-,24+,26?,28-,29-,30+,31?/m1/s1
Calculated Properties
ALogP:
6.255 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8387 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006486
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Lanostane, Tirucallane and Euphane 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 | K562 human cancer cell line | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/molecules27206989 Molecules |
| Antitumor | IC50 | BEL-7402 human cancer cell line | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/molecules27206989 Molecules |
| Antitumor | IC50 | SGC-7901 human cancer cell line | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/molecules27206989 Molecules |