Mallotophilippen C
PubChem CID: 10050581
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| Compound Synonyms | Mallotophilippen C, CHEBI:66657, (2E)-1-{6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one, (2E)-1-(6-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-(6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, Q27135276, 845733-71-3 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C30H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQKMLMDVZLCOFZ-FSQSZTKOSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.872 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.989 |
| Compound Name | Mallotophilippen C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.472615685714287 |
| Inchi | InChI=1S/C30H34O5/c1-19(2)7-6-8-20(3)9-15-23-27(33)24-17-18-30(4,5)35-29(24)26(28(23)34)25(32)16-12-21-10-13-22(31)14-11-21/h7,9-14,16-18,31,33-34H,6,8,15H2,1-5H3/b16-12+,20-9+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC=C(C=C3)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients