Prinsepiol
PubChem CID: 3010931
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| Compound Synonyms | Prinsepiol, (3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol, (3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro(3,4-c)furan-3a,6a-diol, CHEMBL470456, (3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxy-phenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol, 1H,3H-Furo[3,4-c]furan-3a,6a(4H,6H)-diol, 1,4-bis(4-hydroxy-3-methoxyphenyl)-, (1R,3aS,4R,6aS)-, 82667-99-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | COcccccc6O))))[C@H]OC[C@][C@]5O)CO[C@@H]5cccccc6)OC)))O)))))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O8 |
| Scaffold Graph Node Bond Level | c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IUWMJMIMXOEDKV-ZRNYENFQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -4.005 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.753 |
| Synonyms | prinsepiol |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cO, cOC |
| Compound Name | Prinsepiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| 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 | -2.4206484571428573 |
| Inchi | InChI=1S/C20H22O8/c1-25-15-7-11(3-5-13(15)21)17-19(23)9-28-18(20(19,24)10-27-17)12-4-6-14(22)16(8-12)26-2/h3-8,17-18,21-24H,9-10H2,1-2H3/t17-,18-,19+,20+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@]3(CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O)O |
| Nring | 4.0 |
| 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 Asparagus Africanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cynanchum Aphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Echinochloa Crus-Galli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hypericum Prolificum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Kadsura Interior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Orobanche Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Penstemon Newberryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Prinsepia Utilis (Plant) Rel Props:Reference:ISBN:9788185042114 - 11. Outgoing r'ship
FOUND_INto/from Solanum Chilense (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Valeriana Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all