(-)-Cubebinin
PubChem CID: 44575401
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| Compound Synonyms | (-)-cubebinin, CHEMBL480296, (3R,4R)-3,4-bis((3,4,5-trimethoxyphenyl)methyl)oxolan-2-ol, (3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol, BDBM50259873, (3r,4r)-3,4-bis-(3,4,5-trimethoxybenzyl)tetra-hydro-2-furanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC2CC2CCCCC2)CC1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | COccOC))cccc6OC))))C[C@H]CO)OC[C@@H]5CcccOC))ccc6)OC)))OC |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(CC2COCC2CC2CCCCC2)CC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | (3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Target Id | NPT109 |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O8 |
| Scaffold Graph Node Bond Level | c1ccc(CC2COCC2Cc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIYHDSUVUSVLGU-HSQXHLSASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -3.611 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.977 |
| Synonyms | (-)-cubebinin |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)O, cOC |
| Compound Name | (-)-Cubebinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.499974400000001 |
| Inchi | InChI=1S/C24H32O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17,24-25H,7-8,13H2,1-6H3/t16-,17+,24?/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C[C@H]2COC([C@@H]2CC3=CC(=C(C(=C3)OC)OC)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 Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all