12A-Dehydro-6-hydroxysumatrol
PubChem CID: 5459254
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| Compound Synonyms | NSC661430, 12A-Dehydro-6-hydroxysumatrol, 65160-20-5, CHEMBL1967426, DTXSID20420069, dihydroxy-isopropenyl-dimethoxy-[?]one, NSC-661430, NCI60_021398 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | COcccOCO)cc-c6cc%10OC)))))c=O)cco6)cCCOc5cc9O)))))C=C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,21-dihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H20O8 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3c4c(ccc13)OCC4)COc1ccccc1-2 |
| Inchi Key | LMMACNCQNDTCON-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 12a-dehydro-6-hydroxysumatrol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, c=O, cO, cOC, cOC(c)O, coc |
| Compound Name | 12A-Dehydro-6-hydroxysumatrol |
| Exact Mass | 424.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 424.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H20O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,23-24,26H,1,6H2,2-4H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4O)OC)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
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FOUND_INto/from Tephrosia Villosa (Plant) Rel Props:Reference:ISBN:9788172363093