3,4-Dihydroxyrottlerin
PubChem CID: 5316826
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3,4-Dihydroxyrottlerin, (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(3,4-dihydroxyphenyl)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-(3,4-dihydroxyphenyl)prop-2-en-1-one, CHEBI:192400, LMPK12120269, 24650-82-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCCC21 |
| Np Classifier Class | Chalcones, Dimeric phloroglucinols |
| Deep Smiles | O=CccO)cCccO)cC)ccc6O))C=O)C)))O))))))ccc6OCC)C)C=C6))))))O)))))/C=C/cccccc6)O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCOC21 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| 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-(3,4-dihydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H28O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cc(Cc2ccccc2)cc2c1OCC=C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXWIYZXWHIMUOX-SOFGYWHQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -4.012 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.972 |
| Synonyms | 3,4-dihydroxy rottlerin |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/C(c)=O, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | 3,4-Dihydroxyrottlerin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 548.5 |
| 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 | -6.453972800000002 |
| Inchi | InChI=1S/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3/b8-6+ |
| 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)O |
| Nring | 3.0 |
| 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 Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all