Tetraphylline
PubChem CID: 164617
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| Compound Synonyms | Tetraphylline, 482-94-0, tetraphyllin, 11-Methoxyajmalicine, NSC606024, EINECS 207-587-4, SCHEMBL15385149, DTXSID101317966, Methyl (19alpha)-16,17-didehydro-11-methoxy-19-methyloxayohimban-16-carboxylate, NS00041807, Oxayohimban-16-carboxylic acid, 16,17-didehydro-11-methoxy-19-methyl-, methyl ester, (19alpha)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | COcccccc6)[nH]cc5CCN[C@H]6C[C@H][C@H]C6)[C@H]C)OC=C6C=O)OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,15R,16S,20S)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O4 |
| Scaffold Graph Node Bond Level | C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 |
| Inchi Key | KXEMQEGRZWUKJS-QIYNHLNTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tetraphylline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=COC, cOC, c[nH]c |
| Compound Name | Tetraphylline |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 382.5 |
| 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/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17+,20-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=CC(=C5)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7