1-Methoxyphaseollidin
PubChem CID: 480873
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| Compound Synonyms | 1-Methoxyphaseollidin, 65428-13-9, (6aR,11aR)-1-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol, (6aR,11aR)-6a,11a-Dihydro-1-methoxy-10-(3-methyl-2-buten-1-yl)-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol, (-)-1-Methoxyphaseollidin, 52ZA5ZK5LU, MLS000697598, CHEMBL1726462, CHEBI:175554, DTXSID601111460, HMS2268P23, HY-N8489, AKOS040760092, FS-8832, (6aR,11aR)-1-Methoxy-10-(3-methyl-but-2-enyl)-6a,11a-dihydro-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol, DA-49181, SMR000470936, CS-0144780, (6aR,11aR)-1-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromene-3,9-diol, (6aR,11aR)-1-methoxy-10-(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-10-(3-methyl-2-buten-1-yl)-, (6aR,11aR)-, 6H-Benzofuro[3,2-c][1]benzopyran-3,9-diol, 6a,11a-dihydro-1-methoxy-10-(3-methyl-2-butenyl)-, (6aR-cis)- |
|---|---|
| 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 | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COcccO)ccc6[C@@H]Occ[C@@H]5CO9)))cccc6CC=CC)C)))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C3CCCCC3OCC21 |
| 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 | 2.0 |
| Uniprot Id | O75164, Q9Y253, P84022, Q99700, P43220, Q9NUW8, Q8WZA2, O94782 |
| Iupac Name | (6aR,11aR)-1-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1c3ccccc3OCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKTZRMXYANFKQR-YCRPNKLZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.73 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.705 |
| Synonyms | 1-methoxyphaseollidin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | 1-Methoxyphaseollidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| 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 | -4.814230861538461 |
| Inchi | InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21+/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C(=CC(=C4)O)OC)O)C |
| 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 Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12127165 - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all