Nandinin
PubChem CID: 6442984
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| Compound Synonyms | Nandinin, 91919-94-7, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 4'-ester with 4-(beta-D-glucopyranosyloxy)-alpha-hydroxybenzeneacetonitrile, Benzeneacetonitrile, 4-((4-O-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-alpha-hydroxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))CC#N))O)))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC(OC2CCCCC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-[4-[cyano(hydroxy)methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H23NO10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC(Oc2ccccc2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTBWOFBYEYFNNC-YDWCALSJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3043478260869565 |
| Logs | -2.835 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.126 |
| Synonyms | nandinin |
| Esol Class | Soluble |
| Functional Groups | CC#N, CO, c/C=C/C(=O)OC, cO, cO[C@@H](C)OC |
| Compound Name | Nandinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 473.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 473.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 473.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.672267270588236 |
| Inchi | InChI=1S/C23H23NO10/c24-10-17(28)13-3-5-14(6-4-13)32-23-21(31)20(30)22(18(11-25)33-23)34-19(29)8-2-12-1-7-15(26)16(27)9-12/h1-9,17-18,20-23,25-28,30-31H,11H2/b8-2+/t17?,18-,20-,21-,22-,23-/m1/s1 |
| Smiles | C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all