Hydnowightin
PubChem CID: 21723008
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| Compound Synonyms | Hydnowightin, CHEMBL501111, 5,7-dihydroxy-2-[(2R,3R)-3-[4-hydroxy-3-[(Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-5-methoxyphenyl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCC(C4CCCC(CCC5CCCCC5)C4)CC3C2)CC2CCCCC12 |
| Np Classifier Class | Flavones, Flavonolignans |
| Deep Smiles | OC[C@H]Occcccc6O[C@@H]%10cccOC))ccc6)/C=C/cccccc6)OC)))O))))))/CO))))O)))))))))ccc=O)cco6)cccc6O)))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Flavonolignans |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCC(C4CCCC(CCC5CCCCC5)C4)OC3C2)OC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,7-dihydroxy-2-[(2R,3R)-3-[4-hydroxy-3-[(Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-5-methoxyphenyl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H30O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)OC(c2cccc(C=Cc4ccccc4)c2)CO3)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMYJDVOGPCWOTR-UDJTZZNJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1714285714285714 |
| Logs | -4.066 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.579 |
| Synonyms | hydnowightin |
| Esol Class | Poorly soluble |
| Functional Groups | CO, c/C=C(/c)C, c=O, cO, cOC, coc |
| Compound Name | Hydnowightin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 642.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.086951663829789 |
| Inchi | InChI=1S/C35H30O12/c1-43-28-8-17(3-5-23(28)39)7-20(15-36)22-9-19(11-31(44-2)34(22)42)35-32(16-37)45-26-6-4-18(10-29(26)47-35)27-14-25(41)33-24(40)12-21(38)13-30(33)46-27/h3-14,32,35-40,42H,15-16H2,1-2H3/b20-7+/t32-,35-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)/C(=C/C2=CC(=C(C=C2)O)OC)/CO)[C@@H]3[C@H](OC4=C(O3)C=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)CO |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Hydnocarpus Kurzii (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Hydnocarpus Pentandrus (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Hydnocarpus Wightiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hydnocarpus Wightianus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788172363178; ISBN:9788185042114