SCS-C005691
15G256omicron
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Simple phenolic acids
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
Halorosellinia oceanica
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Halorosellinia
Species
Halorosellinia oceanica
Shenzhen
DOI:
10.1039/b305250h
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
662.6 Da
Threshold ≤ 500
ALogP
2.34
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
15
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H38O15
Molecular Weight:
662.6410 Da
SMILES:
C[C@H](Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@@H]1COC(=O)C1)OC(=O)C[C@@H](C)OC(=O)c1c(O)cc(O)cc1C[C@@H](C)O
InChIKey:
YDUKBCYRKWXZMO-RZOYPLJHSA-N
InChI:
InChI=1S/C32H38O15/c1-15(33)5-19-9-21(34)11-24(36)29(19)31(41)45-17(3)7-27(39)44-16(2)6-20-10-22(35)12-25(37)30(20)32(42)46-18(4)8-28(40)47-23-13-26(38)43-14-23/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3/t15-,16-,17-,18-,23+/m1/s1
Calculated Properties
ALogP:
2.336 lipophilicity
TPSA:
232.65 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
15
Rotatable Bonds:
14
Ring Count:
3
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.4688 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005691
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Simple phenolic acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.