Amorphigenin
PubChem CID: 92207
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| Compound Synonyms | Amorphigenin, 8'-Hydroxyrotenone, 4208-09-7, 3'-Hydroxyrotenone, Rotenone, 8'-hydroxy-, (2r,6as,12as)-2-(3-hydroxyprop-1-en-2-yl)-8,9-dimethoxy-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6ah)-one, (1S,6R,13S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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, (1S,6R,13S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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, SCHEMBL74859, CHEMBL465552, DTXSID70962267, CHEBI:183897, AKOS030494394, NS00094575, Q63396516, 2-(3-Hydroxyprop-1-en-2-yl)-8,9-dimethoxy-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | OCC=C)[C@@H]OccC5)cO[C@@H]COcc[C@@H]6C=O)c%10cc%14)))))cccc6)OC)))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,6R,13S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZJMLELXRQUXRIU-HBGVWJBISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.692 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.837 |
| Synonyms | amorphigenin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, cC(C)=O, cOC |
| Compound Name | Amorphigenin |
| 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 |
| 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 | -4.212116400000001 |
| Inchi | InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all