4-Hydroxyrottlerin
PubChem CID: 5318333
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| Compound Synonyms | 4-Hydroxyrottlerin, (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-(6-((3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, CHEMBL4579571, LMPK12120262, 24593-75-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCCC21 |
| Np Classifier Class | Chalcones, Dimeric phloroglucinols |
| Deep Smiles | Occcccc6))/C=C/C=O)ccO)cCccO)cC)ccc6O))C=O)C)))O))))))ccc6OCC)C)C=C6))))))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCOC21 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H28O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cc(Cc2ccccc2)cc2c1OCC=C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBFAFCWNQAXIRN-JXMROGBWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -3.223 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.198 |
| Synonyms | 4-hydroxy-rottlerin |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/C(c)=O, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | 4-Hydroxyrottlerin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 532.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.583817461538462 |
| Inchi | InChI=1S/C30H28O9/c1-14-24(34)19(27(37)22(15(2)31)25(14)35)13-20-26(36)18-11-12-30(3,4)39-29(18)23(28(20)38)21(33)10-7-16-5-8-17(32)9-6-16/h5-12,32,34-38H,13H2,1-4H3/b10-7+ |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=C(C=C4)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pachyrhizus Erosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all