2-[(6S,6aR,10aR)-1-hydroxy-3-(6-hydroxy-1-benzofuran-2-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
PubChem CID: 102150173
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| Compound Synonyms | DTXSID701099380, 84323-11-5, 5-(6-Hydroxy-2-benzofuranyl)-2-[(6S,6aR,10aR)-6a,7,8,10a-tetrahydro-1-hydroxy-3-(6-hydroxy-2-benzofuranyl)-7,7,9-trimethyl-6H-dibenzo[b,d]pyran-6-yl]-1,3-benzenediol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCC(C4CC5CC(C6CC7CCCCC7C6)CCC5C5CCCCC45)CC3)CC2C1 |
| Np Classifier Class | 2-arylbenzofurans, Oligomeric stibenes |
| Deep Smiles | Occcccc6)occ5)cccO)ccc6)O))[C@H]Occcccc6[C@H][C@@H]%10CC)C)CC=C6)C)))))))O)))cccco5)cccc6))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC2OC(C3CCC(C4OC5CC(C6CC7CCCCC7O6)CCC5C5CCCCC54)CC3)CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(6S,6aR,10aR)-1-hydroxy-3-(6-hydroxy-1-benzofuran-2-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H32O8 |
| Scaffold Graph Node Bond Level | C1=CC2c3ccc(-c4cc5ccccc5o4)cc3OC(c3ccc(-c4cc5ccccc5o4)cc3)C2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKHRLTCUMXVTAV-YRVPZNQBSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.429 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.102 |
| Synonyms | dimoracin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, cO, cOC, coc |
| Compound Name | 2-[(6S,6aR,10aR)-1-hydroxy-3-(6-hydroxy-1-benzofuran-2-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 616.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.874537895652175 |
| Inchi | InChI=1S/C38H32O8/c1-18-8-25-34-26(41)11-22(30-13-20-5-7-24(40)16-32(20)45-30)14-33(34)46-37(36(25)38(2,3)17-18)35-27(42)9-21(10-28(35)43)29-12-19-4-6-23(39)15-31(19)44-29/h4-16,25,36-37,39-43H,17H2,1-3H3/t25-,36-,37+/m0/s1 |
| Smiles | CC1=C[C@@H]2[C@@H]([C@H](OC3=CC(=CC(=C23)O)C4=CC5=C(O4)C=C(C=C5)O)C6=C(C=C(C=C6O)C7=CC8=C(O7)C=C(C=C8)O)O)C(C1)(C)C |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Stilbenoids, Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all