(-)-Pluviatolide
PubChem CID: 168759
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| Compound Synonyms | Pluviatolide, 28115-68-6, (-)-Pluviatolide, (3r,4r)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3h)-one, CHEBI:90896, ((3R,4R)-4-(2H-1,3-Benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one, (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone, (3R,4R)-4-(2H-1,3-BENZODIOXOL-5-YLMETHYL)-3-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]OXOLAN-2-ONE, 2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R-trans)-, ((3R,4R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-((4-hydroxy-3-methoxyphenyl)methyl)oxolan-2-one, (3R,4R)-4-(2H-1,3-Benzodioxol-5-ylmethyl)-3-((4-hydroxy-3-methoxyphenyl)methyl)oxolan-2-one, CHEMBL63962, SCHEMBL18243823, DTXSID00950854, HY-N9926, AKOS040762210, (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one, CS-0213961, C21191, Q27162877, 4-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | COcccccc6O))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OCTZTNYFALPGHW-LSDHHAIUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.35 |
| Logs | -4.607 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.238 |
| Synonyms | pluviatolide |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, c1cOCO1, cO, cOC |
| Compound Name | (-)-Pluviatolide |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.240857261538462 |
| Inchi | InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)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 Aristolochia Constricta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075