Mallotophilippen D
PubChem CID: 9983046
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| Compound Synonyms | Mallotophilippen D, CHEBI:66658, (2E)-3-(3,4-dihydroxyphenyl)-1-{6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}prop-2-en-1-one, (E)-3-(3,4-dihydroxyphenyl)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one, (2E)-3-(3,4-dihydroxyphenyl)-1-(6-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)prop-2-en-1-one, (E)-3-(3,4-dihydroxyphenyl)-1-(6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one, Q27135277, 845733-72-4 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3,4-dihydroxyphenyl)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C30H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBJRNHOFHFJPDJ-GSFKWRMWSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.707 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.414 |
| Compound Name | Mallotophilippen D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.344261866666668 |
| Inchi | InChI=1S/C30H34O6/c1-18(2)7-6-8-19(3)9-12-21-27(34)22-15-16-30(4,5)36-29(22)26(28(21)35)24(32)14-11-20-10-13-23(31)25(33)17-20/h7,9-11,13-17,31,33-35H,6,8,12H2,1-5H3/b14-11+,19-9+ |
| 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)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