SCS-C001121
desmethyldichlorodiaportinol
Pathway: Shikimates and Phenylpropanoids
Superclass: Coumarins
Class: Isocoumarins
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
Drug-likeness (Lipinski Ro5)
Molecular Weight
321.1 Da
Threshold ≤ 500
ALogP
1.40
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H10Cl2O6
Molecular Weight:
321.1100 Da
SMILES:
O=c1oc([C@H](O)[C@H](O)C(Cl)Cl)cc2cc(O)cc(O)c12
InChIKey:
PJUHUHPNOWRPNZ-UWVGGRQHSA-N
InChI:
InChI=1S/C12H10Cl2O6/c13-11(14)10(18)9(17)7-2-4-1-5(15)3-6(16)8(4)12(19)20-7/h1-3,9-11,15-18H/t9-,10-/m0/s1
Calculated Properties
ALogP:
1.402 lipophilicity
TPSA:
111.13 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001121
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Coumarins
NPClassifier Class:
Isocoumarins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.