Rotenonic acid
PubChem CID: 6708539
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| Compound Synonyms | Rotenonic acid, (6aS,12aS)-9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one, 70191-71-8, Rotenonate, KBio2_001127, (6aS,12aS)-9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-chromeno(3,4-b)chromen-12-one, Spectrum_000647, SpecPlus_000073, Spectrum2_000396, Spectrum3_000195, Spectrum4_001512, Spectrum5_000303, BSPBio_001749, KBioGR_002203, KBioSS_001127, SPECTRUM200851, DivK1c_006169, SCHEMBL752362, SPBio_000611, CHEMBL2181295, CHEBI:92599, KBio1_001113, KBio2_003695, KBio2_006263, KBio3_001249, GBVCHRDRVDOMQV-RTWAWAEBSA-N, CCG-38667, SDCCGMLS-0066410.P001, 1ST181238, BRD-K34330170-001-01-8, Q27164316, (6aS,12aS)-9-Hydroxy-2,3-dimethoxy-8-(3-methyl-2-butenyl)-6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one, (6aS,12aS)-9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-[1]benzopyrano[3,4-b][1]benzopyran-12-one, Rotenonic acid, Rot-2'-enonic acid, 6a,12a-Dihydro-9-hydroxy-2,3-dimethoxy-8-(3-methyl-2-buten-1-yl)[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aS,12aS)-9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBVCHRDRVDOMQV-RTWAWAEBSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.039 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.513 |
| Compound Name | Rotenonic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.086928696551725 |
| Inchi | InChI=1S/C23H24O6/c1-12(2)5-6-13-16(24)8-7-14-22(25)21-15-9-18(26-3)19(27-4)10-17(15)28-11-20(21)29-23(13)14/h5,7-10,20-21,24H,6,11H2,1-4H3/t20-,21+/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H]3COC4=CC(=C(C=C4[C@@H]3C2=O)OC)OC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients