SCS-C005341
11-O-acetyl-NGA0187
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
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Zhanjiang
DOI:
10.1002/hlca.201400062
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
546.8 Da
Threshold ≤ 500
ALogP
4.72
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C32H50O7
Molecular Weight:
546.7500 Da
SMILES:
CC(=O)O[C@H]1C[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@H](OC(C)=O)C[C@H]2[C@H]2[C@H]1[C@@]1(C)CC[C@H](O)C[C@@H]1C(=O)[C@@H]2O
InChIKey:
RGLFIQOXXMIOAC-LHBLEUNKSA-N
InChI:
InChI=1S/C32H50O7/c1-16(2)17(3)9-10-18(4)27-24(38-19(5)33)14-22-26-28(25(39-20(6)34)15-32(22,27)8)31(7)12-11-21(35)13-23(31)29(36)30(26)37/h9-10,16-18,21-28,30,35,37H,11-15H2,1-8H3/b10-9+/t17-,18+,21-,22-,23+,24-,25-,26-,27-,28-,30+,31-,32-/m0/s1
Calculated Properties
ALogP:
4.724 lipophilicity
TPSA:
110.13 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
13
Fsp³:
0.8438 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005341
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.