SCS-C006508
lanosta-7,9(11),24-triene-3β-ol-26-al
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
438.7 Da
Threshold ≤ 500
ALogP
7.43
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H46O2
Molecular Weight:
438.6960 Da
SMILES:
C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
InChIKey:
RMOSHOXMAZYZOK-AZIDVCJLSA-N
InChI:
InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25-26,32H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1
Calculated Properties
ALogP:
7.434 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006508
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 | > 50.0 μg/mL | 10.3390/molecules27206989 Molecules |
| Antitumor | IC50 | SGC-7901 human cancer cell line | > 50.0 μg/mL | 10.3390/molecules27206989 Molecules |