Bakuchicin
PubChem CID: 3083848
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| Compound Synonyms | Bakuchicin, 4412-93-5, ALLOPSORALEN, furo[2,3-f]chromen-7-one, Coumarino-5,6-furan, 7H-Furo(2,3-f)(1)benzopyran-7-one, 79Z8P9F2HJ, UNII-79Z8P9F2HJ, CHEMBL499847, 7H-FURO[2,3-F]CHROMEN-7-ONE, DTXSID30196046, EAA41293, BDBM50259953, AKOS006330699, 2-PROPENOIC ACID, 3-(6-HYDROXY-7-BENZOFURANYL)-, .DELTA.-LACTONE, 2-PROPENOIC ACID, 3-(6-HYDROXY-7-BENZOFURANYL)-, delta-LACTONE, Bakuchicin, 7H-Furo[2,3-f][1]benzopyran-7-one, 2-Propenoic acid, 3-(6-hydroxy-7-benzofuranyl)-, d-lactone, Allopsoralen, Bakuchicin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3CCCC32)C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | O=ccccco6)cccc6occ5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3CCOC32)O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11388, O42275, P27338, P21397 |
| Iupac Name | furo[2,3-f]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1044, NPT582, NPT261 |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H6O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2c(ccc3ccoc32)o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMUJHZNYHJMOHR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -3.314 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.44 |
| Synonyms | bakuchicin |
| Esol Class | Soluble |
| Functional Groups | c=O, coc |
| Compound Name | Bakuchicin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 186.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.071972057142857 |
| Inchi | InChI=1S/C11H6O3/c12-10-4-2-8-9(14-10)3-1-7-5-6-13-11(7)8/h1-6H |
| Smiles | C1=CC2=C(C=CC(=O)O2)C3=C1C=CO3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients