SCS-C006501
lanosta-7,9(11),24E-trien-3β-acetyloxy-26,27-diol
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
498.7 Da
Threshold ≤ 500
ALogP
6.77
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C32H50O4
Molecular Weight:
498.7480 Da
SMILES:
CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CCC=C(CO)CO)CC[C@@]4(C)C3=CC[C@H]2C1(C)C
InChIKey:
DNQFODDCLCHZET-PKTXRBFXSA-N
InChI:
InChI=1S/C32H50O4/c1-21(9-8-10-23(19-33)20-34)24-13-17-32(7)26-11-12-27-29(3,4)28(36-22(2)35)15-16-30(27,5)25(26)14-18-31(24,32)6/h10-11,14,21,24,27-28,33-34H,8-9,12-13,15-20H2,1-7H3/t21-,24-,27+,28+,30-,31-,32+/m1/s1
Calculated Properties
ALogP:
6.771 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7812 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006501
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.