Chalepensin
PubChem CID: 128834
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| Compound Synonyms | Chalepensin, 13164-03-9, 3-(alpha,alpha-Dimethylallyl)psoralen, Xyloltenin, 6-(2-methylbut-3-en-2-yl)-7h-furo[3,2-g]chromen-7-one, 6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one, CHEBI:3572, 6-(1,1-dimethylallyl)furo[3,2-g]chromen-7-one, SMR000156206, 6-(1,1-Dimethylallyl)-7H-furo(3,2-g)(1)benzopyran-7-one, Chalepensin (Xylotenin), Dimethyl allyl psoralene, 6-(1,1-Dimethyl-2-propenyl)-7H-furo(3,2-g)(1)benzopyran-7-one, 6-(1-1-Dimethyl-2-propenyl)-7H-furo(3,2-g)(1)benzopyran-7-one, TGU8MP93CA, MLS000574854, MLS000876991, MEGxp0_000992, CHEMBL1333931, SCHEMBL15941545, ACon1_001036, DTXSID90157153, FYCCCUNGXGKNJV-UHFFFAOYSA-N, HMS2202C08, HMS3352N04, 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethylallyl)-, HY-N8382, 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)-, AKOS040761478, NCGC00169737-01, DA-51814, CS-0143785, NS00094831, C09165, Psoralen, 3-(.alpha.,.alpha.-dimethylallyl)-, AK-693/21087006, BRD-K01892695-001-01-2, Q27106137, 6-(1,1-Dimethyl-2-propen-1-yl)-7H-furo[3,2-g][1]benzopyran-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 6-(1,1-dimethyl-2-propen-1-yl)-, InChI=1/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H |
|---|---|
| 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 | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | C=CCcccccccoc5cc9oc%13=O))))))))))))))C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P42858, P51450, Q194T2, P02791, P04062, O75164, P83916, Q9UNA4, P08659, O75496, Q9NUW8, Q13148, Q03431 |
| Iupac Name | 6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1197 |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H14O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYCCCUNGXGKNJV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -6.555 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.813 |
| Synonyms | chalepensin |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c=O, coc |
| Compound Name | Chalepensin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| 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 | -3.750182789473684 |
| Inchi | InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3 |
| Smiles | CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O |
| 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 Clausena Indica (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all