methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
PubChem CID: 101686461
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 |
| Np Classifier Class | Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | COC=O)[C@@]O)[C@H]O)[C@]CC))C=CCN[C@@H]6[C@@][C@H]%10NC)cc5cccc6))))))))CC5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28N2O4 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HVBGZKVTJLINJW-RLFCDOPRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.029 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.768 |
| Synonyms | catharosine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C |
| Compound Name | methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.67742262857143 |
| Inchi | InChI=1S/C22H28N2O4/c1-4-20-10-7-12-24-13-11-21(16(20)24)14-8-5-6-9-15(14)23(2)17(21)22(27,18(20)25)19(26)28-3/h5-10,16-18,25,27H,4,11-13H2,1-3H3/t16-,17+,18+,20+,21+,22-/m0/s1 |
| Smiles | CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=CC=CC=C45)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Boerhavia Erecta (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Commelina Erecta (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Eclipta Erecta (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Hygrophila Erecta (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Nepeta Erecta (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Stephania Erecta (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Thunbergia Erecta (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Vinca Herbacea (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Vinca Minor (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Vinca Parviflora (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Vinca Pusilla (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Vinca Rosea (Plant) Rel Props:Reference: