Sojagol
PubChem CID: 5281809
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| Compound Synonyms | Sojagol, Soyagol, 18979-00-5, 7-hydroxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5(10),6,8,14(19),20-heptaen-3-one, CHEBI:9183, DTXSID70172400, GSAVLDZAGYKJSO-UHFFFAOYSA-N, LMPK12090012, 1H,7H-Furo[3,2-c:5,4-f']bis[1]benzopyran-7-one, 2,3-dihydro-10-hydroxy-3,3-dimethyl-, Q27108302, 10-hydroxy-3,3-dimethyl-2,3-dihydro-1H,7H-pyrano[2',3':6,7][1]benzofuro[3,2-c][1]benzopyran-7-one, 2,3-Dihydro-10-hydroxy-3,3-dimethyl-1H,7H-furo[2,3-c:5,4-f']bis[1]benzopyran-7-one, 9CI, 3-Hydroxy-9,10-(2,2-dimethyl-1-oxabutane-1,4-diyl)-6H-benzofuro[3,2-c][1]benzopyran-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3C4CCCCC4CCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | Occcccc6)oc=O)cc6occ5cccc6CCCO6)C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isol. from soya (leaves and hypocotyls) and from mung beans (Phaseolus aureus). Sojagol is found in soy bean and pulses. |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3C4CCCOC4CCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5(10),6,8,14(19),20-heptaen-3-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumestans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H16O5 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3c4c(ccc3c12)OCCC4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSAVLDZAGYKJSO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -5.763 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.839 |
| Synonyms | 2,3-Dihydro-10-hydroxy-3,3-dimethyl-1H,7H-furo[2,3-c:5,4-f']bis[1]benzopyran-7-one, 9CI, Soyagol, 2,3-dihydro-10-Hydroxy-3,3-dimethyl-1H,7H-furo[2,3-c:5,4-f']bis[1]benzopyran-7-one, 9ci, sojagol |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Sojagol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.307626600000001 |
| Inchi | InChI=1S/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3 |
| Smiles | CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumestans |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Siegesbeckia Orientalis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729