Dichotomitin
PubChem CID: 5316653
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| Compound Synonyms | Dichotomitin, 88509-91-5, 9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one, 5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone, DTXSID10237087, 8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-, 9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-(1,3)dioxolo(4,5-g)chromen-8-one, DTXCID10159578, CHEBI:188245, HY-N2120, LMPK12050420, MFCD28166494, AKOS030530363, FD74244, AC-34042, DA-72737, MS-25621, CS-0018640, 3',4'-dimethoxy-5',5-dihydroxy-6,7-methylenedioxyisoflavone, 9-HYDROXY-7-(3-HYDROXY-4,5-DIMETHOXYPHENYL)-2H-[1,3]DIOXOLO[4,5-G]CHROMEN-8-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccO)cccc6OC))))ccoccc6=O))cO)ccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCOC3CC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O8 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFFOGGCBLWTCPM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.951 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.671 |
| Synonyms | 5,3'-dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cO, cOC, coc |
| Compound Name | Dichotomitin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 358.3 |
| 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 | -3.572557015384616 |
| Inchi | InChI=1S/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1OC)O)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4 |
| Nring | 4.0 |
| 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 Iris Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Iris Potaninii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all