6-Benzoylheteratisine
PubChem CID: 5487064
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6-Benzoylheteratisine, 6-benzoyl-heteratisine, Heteratisine 6-benzoate, 6-O-Benzoylheteratisine, 99759-48-5, Heteratisan-14-one, 6-(benzoyloxy)-20-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1alpha,6beta)-, 8H-13,3,6a-Ethanylylidene-7,10-methanooxepino(3,4-i)-1-benzazocin-8-one, tetradecahydro-14-(benzoyloxy)-1-ethyl-12a-hydroxy-6-methoxy-3-methyl-, (3R-(3-alpha,6-beta,6a-alpha,7-beta,7a-alpha,10-beta,12a-alpha,13-alpha,13a-beta,14S*,15R*))-, Heteratisan-14-one, 6-(benzoyloxy)-2-o-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1-alpha,6-beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1C2C3CCC4CC(C)C3C(C4)C34CCCC(CCC23)C14)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CCNC[C@]C)CCCCC8C[C@H][C@H]95)OC=O)cccccc6)))))))))[C@@]O)CC[C@H]CC9C7C=O)O6))))))))))))OC |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1C2C3CCC4CC(C3C(O)O4)C34CCCC(CNC23)C14)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 950.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(6S,9S,14R,17S,18R,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl] benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H37NO6 |
| Scaffold Graph Node Bond Level | O=C(OC1C2C3CCC4CC(C3C(=O)O4)C34CCCC(CNC23)C14)c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVVZJDDPRFFKTQ-UPWHZOCASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7241379310344828 |
| Logs | -4.406 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.121 |
| Synonyms | 6-benzoylheteratisine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO, COC, cC(=O)OC |
| Compound Name | 6-Benzoylheteratisine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 495.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 495.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 495.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.797752533333335 |
| Inchi | InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21?,22+,23+,24?,27-,28+,29?/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)[C@]5(CC[C@H]6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C |
| Nring | 8.0 |
| 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 Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Reference:ISBN:9788171360536 - 4. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all