SCS-C004392
hansforester E
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1) | Coumarins
Class: Isocoumarins | 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
Ascotricha sinuosa
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Ascotricha
Species
Ascotricha sinuosa
South China Sea
DOI:
10.1039/c8ra08606k
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
770.8 Da
Threshold ≤ 500
ALogP
4.02
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
16
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C39H46O16
Molecular Weight:
770.7810 Da
SMILES:
C[C@H](Cc1cc(O)cc(O)c1)OC(=O)C[C@@H](C)OC(=O)c1c(O)cc(O)cc1C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)c1c(O)cc(O)cc1CC(=O)C[C@@H](C)O
InChIKey:
QTKLYQUYVWMVAJ-GNJRFXKQSA-N
InChI:
InChI=1S/C39H46O16/c1-19(40)6-27(41)14-26-15-31(45)18-33(47)37(26)39(51)55-23(5)10-35(49)53-21(3)8-25-13-30(44)17-32(46)36(25)38(50)54-22(4)9-34(48)52-20(2)7-24-11-28(42)16-29(43)12-24/h11-13,15-23,40,42-47H,6-10,14H2,1-5H3/t19-,20-,21-,22-,23-/m1/s1
Calculated Properties
ALogP:
4.022 lipophilicity
TPSA:
263.88 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
16
Rotatable Bonds:
18
Ring Count:
3
(3 aromatic)
Chiral Centers:
5
Fsp³:
0.4103 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004392
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
Coumarins
NPClassifier Class:
Isocoumarins
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.