12-Hydroxyrotenone
PubChem CID: 161176
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| Compound Synonyms | 12-Hydroxyrotenone, 16431-42-8, 6alpha(beta),12alpha(beta)-Rotenolone, DTXSID301019530, (1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (2R-(2alpha,6abeta,12abeta))-, (1S,6R,13S)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,6R,13S)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JFVKWCYZKMUTLH-CGYQNGNCSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -5.044 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.249 |
| Compound Name | 12-Hydroxyrotenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.586816400000001 |
| Inchi | InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20+,23+/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@H]4COC5=CC(=C(C=C5[C@]4(C3=O)O)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Pachycarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pachyrhizus Erosus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients