Erycristagallin
PubChem CID: 10362969
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| Compound Synonyms | Erycristagallin, Erycrystagallin, CHEMBL462699, 3,9-Dihydroxy-2,10-diprenylpterocarpene, 3,9-dihydroxy-2,10-diprenylpterocap-6a-ene, 92533-56-7, SCHEMBL571693, DTXSID301146614, BDBM50292388, LMPK12070146, 2,10-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol, 2,10-Bis(3-methyl-2-buten-1-yl)-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Coumestan, Pterocarpan |
| Deep Smiles | CC=CCccc-coccc5COc9cc%13O)))))))cccc6CC=CC)C)))))O)))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C3CCCCC3OCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04054 |
| Iupac Name | 2,10-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT545 |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCc1c-2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNTSSLCFFUCTNP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.28 |
| Logs | -4.317 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.779 |
| Synonyms | erycristagallin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cO, cOC, coc |
| Compound Name | Erycristagallin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.581828420689655 |
| Inchi | InChI=1S/C25H26O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,26-27H,7-8,13H2,1-4H3 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OCC3=C2OC4=C3C=CC(=C4CC=C(C)C)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
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