SCS-C006516
calvasterol B
Pathway: Terpenoids
Superclass: Steroids
Class: Ergostane steroids
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
442.6 Da
Threshold ≤ 500
ALogP
5.03
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H42O4
Molecular Weight:
442.6400 Da
SMILES:
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]2(O)C3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIKey:
PFAUOSFAWINJTG-MDARQAMGSA-N
InChI:
InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)21-10-12-27(31)24-16-23(30)22-15-20(29)9-11-25(22,5)28(24,32)14-13-26(21,27)6/h7-8,15,17-19,21,24,31-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,21+,24?,25-,26+,27+,28+/m0/s1
Calculated Properties
ALogP:
5.028 lipophilicity
TPSA:
74.60 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.7857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006516
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Ergostane steroids
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 |