SCS-C006497
ganoderiol A
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
474.7 Da
Threshold ≤ 500
ALogP
5.39
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H50O4
Molecular Weight:
474.7260 Da
SMILES:
C[C@H](CCC(O)C(C)(O)CO)[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:
VMEFPSOTFFVAQJ-YRNYQYPSSA-N
InChI:
InChI=1S/C30H50O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23-25,31-34H,8,10-12,14-18H2,1-7H3/t19-,20-,23+,24+,25?,27-,28-,29+,30?/m1/s1
Calculated Properties
ALogP:
5.393 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006497
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 cells | 6.64 μg/mL | 10.3390/molecules27206989 Molecules |
| Antitumor | IC50 | BEL-7402 cells | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/molecules27206989 Molecules |
| Antitumor | IC50 | SGC-7901 cells | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/molecules27206989 Molecules |