Cubebin
PubChem CID: 117443
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| Compound Synonyms | Cubebin, (-)-Cubebin, 18423-69-3, beta-cubebin, .beta.-Cubebin, (2s,3r,4r)-3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-ol, 2-Furanol, 3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-, (8R,8'R,9S)-cubebin, CHEMBL399831, CHEBI:65684, Tetrahydro-3,4-dipiperonylfuran-2-ol, J237078S8A, (2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol, Cubebine, 3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-ol, 9-Hydroxy-3,4:3',4'-bis(methylenedioxy)-9,9'-epoxylignan, 1242843-00-0, EINECS 242-300-6, AI3-62265, UNII-J237078S8A, 2-Furanol, tetrahydro-3,4-dipiperonyl-, CUBEBIN [MI], SCHEMBL4884683, DIYWRNLYKJKHAM-MDOVXXIYSA-N, DTXSID101031063, (2S,3R,4R)-3,4-Bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-2-furanol, BDBM50241264, HY-N10423, FS-6816, DA-68939, Q27134167, 3,4-Bis[(1,3-benzodioxole-5-yl)methyl]tetrahydrofuran-2-ol, (2S,3R,4R)-3,4-bis(benzo[d][1,3]dioxol-5-ylmethyl)-tetrahydrofuran-2-ol, (2S,3R,4R)-3,4-bis(benzo[d][1,3]dioxol-5-ylmethyl)tetrahydrofuran-2-ol, 2-Furanol, 3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-, (2S,3R,4R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(CC3CCCC3CC3CCC4CCCC4C3)CC2C1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans, Furanoid lignans |
| Deep Smiles | O[C@H]OC[C@@H][C@H]5Ccccccc6)OCO5))))))))))Ccccccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1OC2CCC(CC3COCC3CC3CCC4OCOC4C3)CC2O1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P08684, P10635, P31645, P23975, Q01959 |
| Iupac Name | (2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Target Id | NPT109, NPT110, NPT246 |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1CC1COCC1Cc1ccc3c(c1)OCO3)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DIYWRNLYKJKHAM-MDOVXXIYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -5.265 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.085 |
| Synonyms | (-)-cubebin, (-)cubebin, cubebin, cubebin,(-), cubebin,(-)- |
| Esol Class | Moderately soluble |
| Functional Groups | CO[C@@H](C)O, c1cOCO1 |
| Compound Name | Cubebin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| 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 | -4.256457261538462 |
| Inchi | InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1 |
| Smiles | C1[C@@H]([C@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| 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 Aristolochia Constricta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Aristolochia Littoralis (Plant) Rel Props:Reference:ISBN:9788172362089 - 4. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Piper Trichostachyon (Plant) Rel Props:Reference:ISBN:9788185042138 - 9. Outgoing r'ship
FOUND_INto/from Syringa Pinnafolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all