Phaseolin
PubChem CID: 91572
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| Compound Synonyms | Phaseollin, Phaseolin, 13401-40-6, (-)-Phaseollin, (+/-)-Phaseollin, I7OEP19ZWL, Phaseollin, (+/-), UNII-I7OEP19ZWL, 8OHL7771FZ, CHEMBL448350, Phaseolin fungicide, 3H,7H-Furo(3,2-c:5,4-f')bis(1)benzopyran-10-ol, 6b,12b-dihydro-3,3-dimethyl-, cis-, 3H,7H-Furo(3,2-c:5,4-f')bis(1)benzopyran-10-ol, 6b,12b-dihydro-3,3-dimethyl-, cis-(+/-)-, 3H,7H-Pyrano(2',3':6,7)benzofuro(3,2-C)(1)benzopyran-10-ol, 6b,12b-dihydro-3,3-dimethyl-, (6bR,12bR)-rel-, 91110-20-2, (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol, UNII-8OHL7771FZ, Phaseolin, Phaseolin (phytoalexin), PHASEOLIN [MI], SCHEMBL33736, PHASEOLLIN, (+/-)-, DTXSID701029664, HY-N3087, BDBM50317438, LMPK12070020, MFCD00210543, AKOS032948435, FS-9472, DA-66651, FP137776, CS-0023187, Q7180982, (6BR,12BR)-6B,12B-DIHYDRO-3,3-DIMETHYL-3H,7H-FURO(3,2-C:5,4-F')BIS(1)BENZOPYRAN-10-OL, 3H,7H-Furo(3,2-c:5,4-f')bis(1)benzopyran-10-ol, 6b,12b-dihydro-3,3-dimethyl-, (6bR-cis)- |
|---|---|
| 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 | C1CCC2C(C1)CCC1C2CC2C3CCCCC3CCC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | Occcccc6)OC[C@@H][C@H]6Occ5cccc6C=CCO6)C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OCC1C3CCC4OCCCC4C3OC21 |
| 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 | P10481, P0C6E9, P14679, P18031, Q16236 |
| Iupac Name | (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-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=Cc2c(ccc3c2OC2c4ccccc4OCC32)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWTDZKXXJRRKDG-KXBFYZLASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Logs | -4.093 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.29 |
| Synonyms | (-)-phaseollin, phaseolin, phaseollin |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cO, cOC |
| Compound Name | Phaseolin |
| 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 | -4.4514320000000005 |
| Inchi | InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=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 Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erythrina Latissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15181101 - 7. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sophora Moorcroftiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15181101 - 11. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Reference:ISBN:9788171360536 - 12. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all