SCS-C005695
15G256alpha-2
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
680.7 Da
Threshold ≤ 500
ALogP
1.86
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
15
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H40O16
Molecular Weight:
680.6560 Da
SMILES:
C[C@H](Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O)OC(=O)C[C@@H](C)OC(=O)c1c(O)cc(O)cc1C[C@@H](C)OC(=O)C[C@H](O)CO
InChIKey:
BUGXOGZCQNYNNM-RZOYPLJHSA-N
InChI:
InChI=1S/C32H40O16/c1-15(5-19-9-21(34)11-24(37)29(19)31(43)47-17(3)7-26(39)40)45-27(41)8-18(4)48-32(44)30-20(10-22(35)12-25(30)38)6-16(2)46-28(42)13-23(36)14-33/h9-12,15-18,23,33-38H,5-8,13-14H2,1-4H3,(H,39,40)/t15-,16-,17-,18-,23+/m1/s1
Calculated Properties
ALogP:
1.856 lipophilicity
TPSA:
263.88 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
15
Rotatable Bonds:
17
Ring Count:
2
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.4688 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005695
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.