Azafrin
PubChem CID: 5281225
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| Compound Synonyms | Azafrin, 507-61-9, KTC84VDE1O, 5,6-Dihydro,5,6-dihydroxy-10'-apo-beta,psi-carotenoic acid, (2E,4E,6E,8E,10E,12E,14E)-15-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenoic acid, UNII-KTC84VDE1O, AZAFRIN [MI], SCHEMBL114812, CHEBI:2944, DTXSID90878674, NYWCITDWPAZNBU-DYISAODMSA-N, C.I. 75110, C08581, Q27105895, 10'-Apo-beta,psi-carotenoic acid, 5,6-dihydro-5,6-dihydroxy-, (5R,6R)-, 10'-Apo-.beta.,.psi.-carotenoic acid, 5,6-dihydro-5,6-dihydroxy-, (5R,6R)-, 2,4,6,8,10,12,14-PENTADECAHEPTAENOIC ACID, 15-((1R,2R)-1,2-DIHYDROXY-2,6,6-TRIMETHYLCYCLOHEXYL)-4,9,13-TRIMETHYL-, (2E,4E,6E,8E,10E,12E,14E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | C/C=CC=CC=CC=CC=O)O))))/C))))))/C=C/C=C/C=C/[C@@]O)CC)C)CCC[C@@]6C)O)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E)-15-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H38O4 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | NYWCITDWPAZNBU-DYISAODMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | azafrin |
| Esol Class | Soluble |
| Functional Groups | CC(/C=C/C)=CC=CC(C)=CC=CC=C(C)C=CC(=O)O, CO |
| Compound Name | Azafrin |
| Exact Mass | 426.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 426.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 7.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/b8-7+,13-9+,16-15+,20-17+,21-11+,22-12+,23-14+/t26-,27-/m1/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C(=O)O)/C=C/C=C(\C)/C=C/[C@@]1([C@](CCCC1(C)C)(C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 7.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alectra Parasitica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Centranthera Grandiflora (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Tithymaloides (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042084