1-Methoxyficifolinol
PubChem CID: 480872
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| Compound Synonyms | 1-Methoxyficifolinol, U4JQ9U5MEF, 129280-35-9, CHEMBL4647021, CHEBI:69096, (6aR,11aR)-1-Methoxy-2,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-C)chromene-3,9-diol, (6aR,11aR)-1-methoxy-2,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol, (6aR,11aR)-6a,11a-Dihydro-1-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-6H-benzofuro(3,2-C)(1)benzopyran-3,9-diol, 6H-Benzofuro(3,2-C)(1)benzopyran-3,9-diol, 6a,11a-dihydro-1-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-, (6aR,11aR)-, 6H-Benzofuro(3,2-C)(1)benzopyran-3,9-diol, 6a,11a-dihydro-1-methoxy-2,8-bis(3-methyl-2-butenyl)-, (6ar-cis)-, (6ar,11ar)-1-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6h-[1]benzofuro[3,2-c]chromene-3,9-diol, (6aR,11aR)-1-Methoxy-8-(3-methyl-but-2-enyl)-2-(3-methyl-but-2-enyl)-6a,11a-dihydro-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol, 3,9-Dihydroxy-1-methoxy-2,8-diprenylpterocarpan, (6aR,11aR)-1-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromene-3,9-diol, (6aR,11aR)-1-methoxy-8-(3-methyl-but-2-enyl)-2-(3-methyl-but-2-enyl)-6a,11a-dihydro-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol, UNII-U4JQ9U5MEF, DTXSID901315138, BDBM50539737, Q27137437, (6aR,11aR)-1-methoxy-2,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-benzofuro[3,2-c]chromene-3,9-diol, 6H-benzofuro[3,2-c][1]benzopyran-3,9-diol, 6a,11a-dihydro-1-methoxy-2,8-bis(3-methyl-2-butenyl)-, (6aR,11aR)-, InChI=1/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3/t19-,26+/m0/s, rel-(6aR,11aR)-1-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Isoflavanones, Pterocarpan |
| Deep Smiles | COcccOC[C@@H][C@H]6Occ5cccc6)O))CC=CC)C)))))))))))))ccc6CC=CC)C)))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C3CCCCC3OCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031 |
| Iupac Name | (6aR,11aR)-1-methoxy-2,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1c3ccccc3OCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIEKYGJSRGBBTQ-AFMDSPMNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -7.957 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.616 |
| Synonyms | 1-methoxyficifolinol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | 1-Methoxyficifolinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| 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 | -6.265381812903226 |
| Inchi | InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3/t19-,26+/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)O[C@@H]3[C@H]2COC4=C3C(=C(C(=C4)O)CC=C(C)C)OC)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 Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all