SCS-C005696
15G256beta-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
664.7 Da
Threshold ≤ 500
ALogP
2.88
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
14
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H40O15
Molecular Weight:
664.6570 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](C)O
InChIKey:
APXPXGLEPCQMPK-FVVUREQNSA-N
InChI:
InChI=1S/C32H40O15/c1-15(33)6-27(40)44-16(2)7-20-11-22(34)14-25(37)30(20)32(43)47-19(5)10-28(41)45-17(3)8-21-12-23(35)13-24(36)29(21)31(42)46-18(4)9-26(38)39/h11-19,33-37H,6-10H2,1-5H3,(H,38,39)/t15-,16-,17-,18-,19-/m1/s1
Calculated Properties
ALogP:
2.884 lipophilicity
TPSA:
243.65 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
14
Rotatable Bonds:
16
Ring Count:
2
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.4688 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005696
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.