Carinatine
PubChem CID: 441591
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| Compound Synonyms | Carinatine, 64937-89-9, DTXSID60331600, (1S,14R,15S,16S)-14-(hydroxymethyl)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,15-diol, C08523, (1S,14R,15S,16S)-14-(hydroxymethyl)-5-methoxy-9-azatetracyclo(7.6.1.02,7.012,16)hexadeca-2,4,6,12-tetraene-4,15-diol, CHEBI:3418, DTXCID70282694, Q27106066 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | OC[C@H]C=CCCN[C@H]5[C@@H][C@@H]9O))cccO)ccc6C%10)))OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CN1CCC3CCCC2C31 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,14R,15S,16S)-14-(hydroxymethyl)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,15-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H21NO4 |
| Scaffold Graph Node Bond Level | C1=C2CCN3Cc4ccccc4C(CC1)C23 |
| Inchi Key | TZJUAPRPYXCUDU-GLZXHMCRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | carinatine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CN(C)C, CO, cO, cOC |
| Compound Name | Carinatine |
| Exact Mass | 303.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 303.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H21NO4/c1-22-14-5-10-7-18-3-2-9-4-11(8-19)17(21)15(16(9)18)12(10)6-13(14)20/h4-6,11,15-17,19-21H,2-3,7-8H2,1H3/t11-,15+,16-,17-/m1/s1 |
| Smiles | COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)CO)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Reference:ISBN:9788185042084