SCS-C006511
ergosta-7,9(11),22E-triene-3β,5α-diol-6β-methoxy
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids | 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
442.7 Da
Threshold ≤ 500
ALogP
6.07
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H46O3
Molecular Weight:
442.6840 Da
SMILES:
CO[C@@H]1C=C2C(=CC[C@@]3(C)C2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)[C@@]2(C)CC[C@H](O)C[C@]12O
InChIKey:
VQFKFCXDTRVEGK-GUQGWDDISA-N
InChI:
InChI=1S/C29H46O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,13,16,18-21,23-24,26,30-31H,10-12,14-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24?,26+,27+,28+,29-/m0/s1
Calculated Properties
ALogP:
6.071 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.7931 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006511
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.