SCS-C006492
lanosta-7,9(11)-dien-3β-acetyloxy-24,25,26-triol
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
516.8 Da
Threshold ≤ 500
ALogP
5.96
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H52O5
Molecular Weight:
516.7630 Da
SMILES:
CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CCC(O)C(C)(O)CO)CC[C@@]4(C)C3=CC[C@H]2C1(C)C
InChIKey:
UPECBFTWOHFEEU-IDBRLZDPSA-N
InChI:
InChI=1S/C32H52O5/c1-20(9-12-26(35)32(8,36)19-33)22-13-17-31(7)24-10-11-25-28(3,4)27(37-21(2)34)15-16-29(25,5)23(24)14-18-30(22,31)6/h10,14,20,22,25-27,33,35-36H,9,11-13,15-19H2,1-8H3/t20-,22-,25+,26?,27+,29-,30-,31+,32?/m1/s1
Calculated Properties
ALogP:
5.964 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8438 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006492
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.