Dihydrophaseic acid
PubChem CID: 11988272
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| Compound Synonyms | dihydrophaseic acid, 41756-77-8, (-)-Dihydrophaseic acid, (2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid, (2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid, Dihydrophaseicacid, isomer of dihydrophaseic acid, SCHEMBL9990748, CHEMBL3594246, CHEBI:23757, DTXSID301315742, AKOS040760049, LMPR0103050005, HY-116831, 4 inverted exclamation marka-Dihydrophaseic acid, Q27109812, 5-(3,8-Dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl)-3-methyl-2,4-pentadienoic acid, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | OC=O)/C=CC=C[C@]O)[C@@]C)CO[C@]5C)C[C@H]C7)O))))))))))/C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O5 |
| Scaffold Graph Node Bond Level | C1CC2COC(C1)C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XIVFQYWMMJWUCD-VSTJRZLJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.844 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.313 |
| Synonyms | (-)-Dihydrophaseic acid, (-)-Dihydrophaseate, Dihydrophaseate, 4'-Dihydrophaseic acid, 4’-dihydrophaseic acid, DPA, cis,trans-4-Dihydrophaseic acid, Dihydrophaseic acid, 4'-dihydrophaseic-acid, dihydrophaseic acid, epidihydrophaseic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=C/C(=O)O)/C=C/C, CO, COC |
| Compound Name | Dihydrophaseic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9531831999999993 |
| Inchi | InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1 |
| Smiles | C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@@H](C[C@]1(OC2)C)O)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Abscisic acids and derivatives |
| Np Classifier Superclass | Apocarotenoids |
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