Broussoflavonol C
PubChem CID: 5481967
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| Compound Synonyms | Broussoflavonol C, 104494-29-3, 2-[4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-one, BROUSSOFLAVONOLC, 2-(4,5-Dihydroxy-2-(3-methyl-but-2-enyl)-3-((E)-3-methyl-but-2-enyl)-phenyl)-8-(1,1-dimethyl-allyl)-3,5,7-trihydroxy-1-benzopyran-4-one, DTXSID50146503, 2-(4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl)-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-one, 2-[4,5-Dihydroxy-2-(3-methyl-but-2-enyl)-3-((E)-3-methyl-but-2-enyl)-phenyl]-8-(1,1-dimethyl-allyl)-3,5,7-trihydroxy-1-benzopyran-4-one, DTXCID5068994, GLXC-03486, LMPK12112287, 2-[4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl]-8-(1,1-dimethylallyl)-3,5,7-trihydroxy-chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | C=CCccO)cccc6occccO)ccc6CC=CC)C)))))CC=CC)C)))))O)))))cc6=O))O))))))O)))))C)C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHTKCKAMIUFCSO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3 |
| Logs | -2.877 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.747 |
| Synonyms | broussoflavonol c |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC, CC=C(C)C, c=O, cO, coc |
| Compound Name | Broussoflavonol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 506.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.488289000000002 |
| Inchi | InChI=1S/C30H34O7/c1-8-30(6,7)24-21(32)14-20(31)23-26(35)27(36)28(37-29(23)24)19-13-22(33)25(34)18(12-10-16(4)5)17(19)11-9-15(2)3/h8-10,13-14,31-34,36H,1,11-12H2,2-7H3 |
| Smiles | CC(=CCC1=C(C(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)O)CC=C(C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Betula Papyrifera (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Boswellia Papyrifera (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Broussonetia Kazinoki (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all