6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde
PubChem CID: 16745396
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| Compound Synonyms | MLS000876955, 6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde, SMR000440627, 2,4-Dihydroxy-6-(5,7-dimethyl-2-oxo-3,5-nonadienyl, MEGxm0_000197, CHEMBL1456313, SCHEMBL15144302, ACon0_000530, ACon1_000428, BDBM72720, CHEBI:155861, cid_16745396, HMS2269A10, AKOS040739949, NCGC00169089-01, NCGC00169089-04, NS00097212, BRD-K23196964-001-01-6, 2,4-dihydroxy-6-[(3E,5E,7S)-2-keto-5,7-dimethyl-nona-3,5-dienyl]-3-methyl-benzaldehyde, 2,4-Dihyroxy-6-(5,7-dimethyl-2-oxo-trans-3-trans-5-nonadinenyl)-3-methylbenzaldehydede, 6-[(3E,5E,7S)-5,7-dimethyl-2-oxo-nona-3,5-dienyl]-2,4-dihydroxy-3-methyl-benzaldehyde, 6-[(3E,5E,7S)-5,7-dimethyl-2-oxidanylidene-nona-3,5-dienyl]-3-methyl-2,4-bis(oxidanyl)benzaldehyde, NCGC00169089-04_C19H24O4_Benzaldehyde, 6-[(3E,5E,7S)-5,7-dimethyl-2-oxo-3,5-nonadien-1-yl]-2,4-dihydroxy-3-methyl- |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q03164, B2RXH2, P10636, Q962Y6, Q9F4F7, P06746, O75164, Q96KQ7, P38532, Q9UIF8, O95149, O89049, Q9UNA4, Q9Y253, O75496, P43220, Q13526, Q9NUW8, O94782, O95398, P63092 |
| Iupac Name | 6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde |
| Prediction Hob | 1.0 |
| Target Id | NPT48, NPT51, NPT59 |
| Xlogp | 4.6 |
| Molecular Formula | C19H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SRUILBLGVMJFPG-YDROHTJRSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.438 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.944 |
| Compound Name | 6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.430704878260869 |
| Inchi | InChI=1S/C19H24O4/c1-5-12(2)8-13(3)6-7-16(21)9-15-10-18(22)14(4)19(23)17(15)11-20/h6-8,10-12,22-23H,5,9H2,1-4H3/b7-6+,13-8+/t12-/m0/s1 |
| Smiles | CC[C@H](C)/C=C(\C)/C=C/C(=O)CC1=CC(=C(C(=C1C=O)O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all