SCS-C006489
lanosta-8,24E-dien-7-oxo-3β-acetyloxy-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
496.7 Da
Threshold ≤ 500
ALogP
7.41
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C32H48O4
Molecular Weight:
496.7320 Da
SMILES:
CC(=O)O[C@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CC/C=C(\C)C=O)[C@@]1(C)CC3
InChIKey:
PWXPKXWGQYSELY-WPRXKDBOSA-N
InChI:
InChI=1S/C32H48O4/c1-20(19-33)10-9-11-21(2)23-12-17-32(8)28-24(13-16-31(23,32)7)30(6)15-14-27(36-22(3)34)29(4,5)26(30)18-25(28)35/h10,19,21,23,26-27H,9,11-18H2,1-8H3/b20-10+/t21-,23-,26+,27+,30-,31-,32+/m1/s1
Calculated Properties
ALogP:
7.408 lipophilicity
TPSA:
60.44 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7812 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006489
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.