Visnagin
PubChem CID: 6716
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| Compound Synonyms | Visnagin, 82-57-5, Desmethoxykhellin, Visnagidin, Visnagine, 4-Methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one, 5-Methoxy-2-methylfuranochromone, 4-methoxy-7-methylfuro[3,2-g]chromen-5-one, 5H-Furo[3,2-g][1]benzopyran-5-one,4-methoxy-7-methyl-, EINECS 201-430-3, 4-Methoxy-7-methyl-furo[3,2-g]chromen-5-one, NSC 100593, BRN 0234955, P64438MLBW, CHEBI:10002, VISNAGIN [MI], NSC-100593, CHEMBL45176, 4-Methoxy-7-methyl-5H-furo(3,2-g)(1)-benzopyran-5-one, 4-Methoxy-7-methylfuro(3,2-g)chromen-5-one, DTXSID50231509, FUK-724, 5H-FURO(3,2-g)(1)BENZOPYRAN-5-ONE, 4-METHOXY-7-METHYL-, 5-19-06-00030 (Beilstein Handbook Reference), 5H-Furo[3,2-g][1]benzopyran-5-one, 4-methoxy-7-methyl-, 4-methoxy-7-methylpyrano[3,2-f][1]benzoxol-5-one, Desmethoxykhellin, NSC 100593, Visnagidin, Visnagine, 4-METHOXY-7-METHYL-5H-FURO(3,2-G)(1)BENZOPYRAN-5-ONE, 4-methoxy-7-methyl-5H-furo(3,2-g)chromen-5-one, SR-01000765669, 4-methoxy-7-methylpyrano(3,2-f)(1)benzoxol-5-one, 4-Methoxy-7-methyl-5H-furo[3,2-g][1]benZopyran-5-one, UNII-P64438MLBW, MFCD00005008, Spectrum_001227, SpecPlus_000453, Spectrum2_001796, Spectrum3_001340, Spectrum4_001766, Spectrum5_000351, Oprea1_854963, BSPBio_003099, GTPL433, KBioGR_002251, KBioSS_001707, SPECTRUM310041, MLS000697721, DivK1c_006549, SCHEMBL498450, SPBio_001751, MEGxp0_000332, KBio1_001493, KBio2_001707, KBio2_004275, KBio2_006843, KBio3_002319, NZVQLVGOZRELTG-UHFFFAOYSA-, DTXCID30154000, HMS2268P15, HY-N1082, 5H-Furo[3, 4-methoxy-7-methyl-, BBL027492, BDBM50051349, CCG-38444, LMPK13110003, NSC100593, STL372894, AKOS015955735, FV42573, SDCCGMLS-0066603.P001, NCGC00095626-01, NCGC00095626-02, NCGC00178297-01, SMR000112234, VS-08551, DB-056633, CS-0016370, NS00038213, C09049, G12046, EN300-6745554, L000822, Q7936365, SR-01000765669-3, SR-01000765669-4, 4-Methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one #, BRD-K68995359-001-02-8, BRD-K68995359-001-06-9, 4-Methoxy-7-methyl-5H-furo[3,2-g]-1-benzopyran-5-one, 201-430-3, InChI=1/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | COccc=O)ccoc6ccc%10cco5))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CC3OCCC3CC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25099, P30543, P0DMS8, P28647, P10828, P28482, P15428, P08684, O42275, P81908, Q13148, Q9NPD5, Q9Y6L6, n.a. |
| Iupac Name | 4-methoxy-7-methylfuro[3,2-g]chromen-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT218, NPT46, NPT282, NPT151, NPT109 |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O4 |
| Scaffold Graph Node Bond Level | O=c1ccoc2cc3occc3cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZVQLVGOZRELTG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.259 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.57 |
| Synonyms | visnagin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Visnagin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 230.22 |
| 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 | -2.7122401529411766 |
| Inchi | InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Majus (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Source_db:npass_chem_all