Phaseic Acid
PubChem CID: 5281527
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| Compound Synonyms | Phaseic acid, 24394-14-7, (-)-Phaseic acid, (-)-Neophasic acid, YL2MMW26MJ, (2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid, CHEBI:28205, (2Z,4E)-3-Methyl-5-[(1S)-1beta-hydroxy-2,6-dimethyl-6beta,2beta-(epoxymethano)-4-oxocyclohexane-1-yl]-2,4-pentadienoic acid, (7E,9Z)-(1R,5R,6S)-5,16-epoxy-6-hydroxy-3-oxo-5,6-dihydro-11-apo-beta-caroten-11-oic acid, (2Z,4E)-5-((1R,5R,8S)-8-Hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo(3.2.1)oct-8-yl)-3-methyl-2,4-pentadienoic acid, (2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid, 2,4-Pentadienoic acid, 5-((1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo(3.2.1)oct-8-yl)-3-methyl-, (2Z,4E)-, 2,4-Pentadienoic acid, 5-(8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo(3.2.1)oct-8-yl)-3-methyl-, 2,4-PENTADIENOIC ACID, 5-(8-HYDROXY-1,5-DIMETHYL-3-OXO-6-OXABICYCLO(3.2.1)OCT-8-YL)-3-METHYL-, (1R-(1.ALPHA.,5.ALPHA.,8S*(2Z,4E)))-, 2,4-Pentadienoic acid, 5-(8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo(3.2.1)oct-8-yl)-3-methyl-, (1R-(1alpha,5alpha,8S*(2Z,4E)))-, 2,4-Pentadienoic acid, 5-(8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl)-3-methyl-, 2,4-Pentadienoic acid, 5-(8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl)-3-methyl-, [1R-[1.alpha.,5.alpha.,8S*(2Z,4E)]]-, (2Z,4E)-5-((1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo(3.2.1)oct-8-yl)-3-methylpenta-2,4-dienoic acid, (2Z,4E)-5-((1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo(3.2.1)oct-8-yl)-3-methylpenta-2,4-dienoic acid, (7E,9Z)-(1R,5R,6S)-5,16-epoxy-6-hydroxy-3-oxo-5,6-dihydro-11-apo-beta-caroten-11-oic acid, (2Z,4E)-5-((1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo(3.2.1)octan-8-yl)-3-methylpenta-2,4-dienoic acid, (2Z,4E)-5-((5R,8S)-8-Hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo(3.2.1)octan-8-yl)-3-methylpenta-2,4-dienoate, (2Z,4E)-5-[(1R,5R,8S)-8-Hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methyl-2,4-pentadienoic acid, (2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid, (7E,9Z)-(1R,5R,6S)-5,16-epoxy-6-hydroxy-3-oxo-5,6-dihydro-11-apo-beta-caroten-11-oic acid, (2Z,4E)-5-[(5R,8S)-8-Hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate, UNII-YL2MMW26MJ, 6-Oxabicyclo(3.2.1)octane, 2,4-pentadienoic acid deriv., 6-Oxabicyclo[3.2.1]octane, 2,4-pentadienoic acid deriv., CHEMBL3594247, DTXSID801028483, 2,4-Pentadienoic acid, 5-(8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl)-3-methyl-, [1R-[1.alpha.,5.alpha.,8S*(Z,E)]]-, DA-59501, MS-23977, HY-111973, CS-0094770, C09707, G88935, Q7180977, 2,4-Pentadienoic acid, 5-(8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo(3.2.1)oct-8-yl)-3-methyl-, (1R-(1alpha,5alpha,8S*(Z,E)))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C1)C2 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | OC=O)/C=CC=C[C@]O)[C@@]C)CO[C@]5C)CC=O)C7))))))))))/C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2COC(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O5 |
| Scaffold Graph Node Bond Level | O=C1CC2COC(C1)C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IZGYIFFQBZWOLJ-UUZREKTLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -2.164 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.245 |
| Synonyms | phaseic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=C/C(=O)O)/C=C/C, CC(C)=O, CO, COC |
| Compound Name | Phaseic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.676084 |
| Inchi | InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1 |
| Smiles | C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all