rel-(3S,3aR,6S,6aS)-3,6-Bis(4-hydroxy-3-methoxyphenyl)tetrahydrofuro[3,4-c]furan-1(3H)-one
PubChem CID: 44578390
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| Compound Synonyms | rel-(3S,3aR,6S,6aS)-3,6-Bis(4-hydroxy-3-methoxyphenyl)tetrahydrofuro[3,4-c]furan-1(3H)-one, 92216-41-6, 4-Ketopinoresinol, CHEMBL479035 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)C2CCC(C3CCCCC3)C12 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | COcccccc6O))))[C@H]OC[C@H][C@@H]5C=O)O[C@@H]5cccccc6)OC)))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OC(C2CCCCC2)C2COC(C3CCCCC3)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O7 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccccc2)C2COC(c3ccccc3)C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOVBAVJQHJYOID-MDVLYUJXSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.35 |
| Logs | -7.955 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.121 |
| Synonyms | 4-ketopinoresinol |
| Esol Class | Soluble |
| Functional Groups | COC, COC(C)=O, cO, cOC |
| Compound Name | rel-(3S,3aR,6S,6aS)-3,6-Bis(4-hydroxy-3-methoxyphenyl)tetrahydrofuro[3,4-c]furan-1(3H)-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4925014888888892 |
| Inchi | InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18+,19+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3C(=O)O2)C4=CC(=C(C=C4)O)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Coix Lacryma-Jobi (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypericum Elodeoides (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all