(3S)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]ethenyl]-2,2-dimethyl-3,4-dihydrochromene-3,5-diol
PubChem CID: 145950214
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| Compound Synonyms | CHEMBL4174800 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]ethenyl]-2,2-dimethyl-3,4-dihydrochromene-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C29H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZMKRXSJEAADRC-QVLGIOJXSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -2.465 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.155 |
| Compound Name | (3S)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]ethenyl]-2,2-dimethyl-3,4-dihydrochromene-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.873008870588237 |
| Inchi | InChI=1S/C29H36O5/c1-18(2)7-6-8-19(3)9-12-22-13-20(15-25(31)28(22)33)10-11-21-14-24(30)23-17-27(32)29(4,5)34-26(23)16-21/h7,9-11,13-16,27,30-33H,6,8,12,17H2,1-5H3/b11-10+,19-9+/t27-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=CC(=C1)/C=C/C2=CC(=C3C[C@@H](C(OC3=C2)(C)C)O)O)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients