Visnadine
PubChem CID: 442151
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| Compound Synonyms | Visnadine, Visnadin, Carduben, Visnadina, Selva, Cardine, Visnadinum, Carduben-S, 477-32-7, Visnadine (INN), UNII-0RL4V0K263, 0RL4V0K263, EINECS 207-515-1, BRN 0055264, 5-19-06-00272 (Beilstein Handbook Reference), 3-(alpha-Methylbutyryloxy)-4-acetoxy-3,4-dihydroseseline, VISNADINE [INN], (alpha-Methylbutyryloxy)-3'-acetoxy-4'-dihydro-3',4'-seselin, VISNADINE (MART.), VISNADINE [MART.], C09316, D08735, [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2R)-2-methylbutanoate, 3,4,5-Trihydroxy-2,2-dimethyl-6-chromanacrylic acid delta-lactone 4-acetate 3-(2-methylbutyrate), 3,4,5-TRIHYDROXY-2,2-DIMETHYL-6-CHROMANACRYLIC ACID D-LACTONE 4-ACETATE 3-(2-METHYLBUTYRATE)., Butyric acid, 2-methyl-, 9-ester with 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one-acetate, Visnadina [DCIT], Visnadine [INN:BAN], Visnadinum [INN-Latin], AC1L9CC8, VISNADINE [MI], VISNADINE [WHO-DD], SCHEMBL309874, CHEMBL3989444, CHEBI:10001, C04AX24, GVBNSPFBYXGREE-CXWAGAITSA-N, DTXSID301023583, HY-N7488, ZINC00608130, (alpha-Methylbutyryloxy)-3'-acetoxy-4'-dihydro-3',4'-seselin [German], Visnadine, >=95% (LC/MS-ELSD), DB13355, CS-0129970, NS00003317, [(9R,10R)-10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2R)-2-methylbutanoate, 207-515-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Chromones, Pyranocoumarins, Simple coumarins |
| Deep Smiles | CC[C@H]C=O)O[C@@H][C@H]OC=O)C)))ccOC6C)C)))cccc6oc=O)cc6))))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCCC3C2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GVBNSPFBYXGREE-CXWAGAITSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4761904761904761 |
| Logs | -3.889 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.957 |
| Synonyms | visnadin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, COC(C)=O, c=O, cOC, coc |
| Compound Name | Visnadine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.162264914285716 |
| Inchi | InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes, Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phlojodicarpus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all