7,7-Dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol
PubChem CID: 14630495
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| Compound Synonyms | Tuberosin, 41347-45-9, (6aS)-6a,13aalpha-Dihydro-10,10-dimethyl-6H,10H-furo[3,2-c, SCHEMBL21065389, LMPK12070125, FS-8225, 10,10-Dimethyl-6H,10H-furo[3,2-c:4,5-g']dichromene-3,6a(13aH)-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CC2C1)CC1C2CCCCC2CCC31 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | Occcccc6)OCCC6Occ5cccc6)OCC=C6))C)C))))))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1COC2CC3OC4C5CCCCC5OCC4C3CC2C1 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O5 |
| Scaffold Graph Node Bond Level | C1=Cc2cc3c(cc2OC1)OC1c2ccccc2OCC31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBTYHECJEINCMD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Logs | -4.357 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.405 |
| Synonyms | pterocarpan-tuberosin, tuberosin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC=CC, cO, cOC |
| Compound Name | 7,7-Dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| 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 |
| Esol | -4.4098258 |
| Inchi | InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)OC4C3(COC5=C4C=CC(=C5)O)O)C |
| Nring | 6.0 |
| 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 Allium Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Calopogonium Mucunoides (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients