Isoneorautenol
PubChem CID: 73649
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| Compound Synonyms | Isoneorautenol, (-)-Isoneorautenol, 98755-24-9, 6H,10H-Furo[3,2-c:4,5-g']bis[1]benzopyran-3-ol, 6a,13a-dihydro-10,10-dimethyl-, 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-heptaen-17-ol, 3-Hydroxy-6'',6''-dimethylpyrano[2'',3'':9,8]pterocarpan, 6H,10H-Furo(3,2-c:4,5-g')bis(1)benzopyran-3-ol, 6a,13a-dihydro-10,10-dimethyl-, 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-heptaen-17-ol, DTXSID30913093, LMPK12070025, XI161825, (-)-Isoneorautenol, (6?R,13?R)-6?,13?-Dihydro-10,10-dimethyl-6H,10H-furo[3,2-c:4,5-g?]bis[1]benzopyran-3-ol, 10,10-Dimethyl-6a,13a-dihydro-6H,10H-pyrano[3',2':5,6][1]benzofuro[3,2-c][1]benzopyran-3-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CC2C1)CC1C2CCCCC2CCC31 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | Occcccc6)OCCC6Occ5cccc6)OCC=C6))C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1COC2CC3OC4C5CCCCC5OCC4C3CC2C1 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;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-heptaen-17-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O4 |
| Scaffold Graph Node Bond Level | C1=Cc2cc3c(cc2OC1)OC1c2ccccc2OCC31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTKJOOHYNMPGLE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Logs | -3.218 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.363 |
| Synonyms | isoneorautenol |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cO, cOC |
| Compound Name | Isoneorautenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| 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 | -4.552232 |
| Inchi | InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,15,19,21H,10H2,1-2H3 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)OC4C3COC5=C4C=CC(=C5)O)C |
| 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 Calopogonium Mucunoides (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all