SCS-C008144
pestalpolyol I
Pathway: Polyketides
Superclass: Linear polyketides
Class: Open-chain polyketides
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus sclerotiorum
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus sclerotiorum
South China Sea
DOI:
10.3390/md24040128
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
378.6 Da
Threshold ≤ 500
ALogP
3.98
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H38O4
Molecular Weight:
378.5530 Da
SMILES:
C/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C=O
InChIKey:
JRALQQBSNHNYNT-HNTQAZPZSA-N
InChI:
InChI=1S/C23H38O4/c1-9-15(3)21(25)17(5)11-19(7)23(27)20(8)12-18(6)22(26)16(4)10-14(2)13-24/h9-13,16-17,20-23,25-27H,1-8H3/b14-10+,15-9+,18-12+,19-11+/t16-,17-,20-,21+,22-,23+/m0/s1
Calculated Properties
ALogP:
3.981 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
10
Ring Count:
0
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.6087 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008144
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Linear polyketides
NPClassifier Class:
Open-chain polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.