SCS-C006487
lanosta-8,20(22)-dien-3,11,23-trioxo-7β,15β-diol-26-oic acid methyl ester
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
528.7 Da
Threshold ≤ 500
ALogP
4.14
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C31H44O7
Molecular Weight:
528.6860 Da
SMILES:
COC(=O)C(C)CC(=O)/C=C(\C)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@@H]3O
InChIKey:
VLILOXNRSPUUFE-ODIJXKSASA-N
InChI:
InChI=1S/C31H44O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h11,17,19-20,22,24,33,36H,9-10,12-15H2,1-8H3/b16-11+/t17?,19-,20+,22?,24-,29+,30-,31+/m1/s1
Calculated Properties
ALogP:
4.140 lipophilicity
TPSA:
117.97 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.7419 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006487
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
No bioactivity data available for this compound.