Isotaxiresinol
PubChem CID: 9841162
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| Compound Synonyms | Isotaxiresinol, 26194-57-0, CHEBI:70194, 4-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol, 2,3-Naphthalenedimethanol, 1-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-, (1S,2R,3R)-, 4-((1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diol, CHEMBL1668111, SCHEMBL13475141, GQLVRVYXAHDDLB-PJFSTRORSA-N, DTXSID701346133, 2,3-Naphthalenedimethanol, 1-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-, stereoisomer (8CI), (1S,2R,3R)-1-(3,4-Dihydroxyphenyl)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2,3-naphthalenedimethanol, HY-N3454, AKOS032948481, FS-9325, DA-64575, NS00097342, Q27138533 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccccc6)O))O))))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | C1CCC(C2CCCC3CCCCC32)CC1 |
| Classyfire Subclass | 9,9p-dihydroxyaryltetralin lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCCc3ccccc32)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQLVRVYXAHDDLB-PJFSTRORSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 4.0 |
| Synonyms | isotaxiresinol |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Isotaxiresinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| 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 | -3.1623498000000003 |
| Inchi | InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O |
| 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 Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:npass_chem_all