Tabernaemontanine
PubChem CID: 12309360
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| Compound Synonyms | Tabernaemontanine, (-)-Tabernemontanine, Tabernaemontanin, 2134-98-7, methyl (1S,14S,15S,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate, Tabernemontanine, 20-Epidregamine, (-)-tabernaemontanine, MLS000728624, CHEBI:142075, HMS2270C03, SMR000470803, NS00048689, methyl (20beta)-3-oxo-19,20-dihydrovobasan-17-oate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC(C2)CC2C1CC1CCCCC12 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CC[C@@H]CNC)[C@@H][C@H][C@H]6CC=O)ccC8)cc[nH]5)cccc6)))))))))))C=O)OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Vobasan alkaloids |
| Scaffold Graph Node Level | OC1CC2CCNC(C2)CC2C3CCCCC3NC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,14S,15S,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O3 |
| Scaffold Graph Node Bond Level | O=C1CC2CCNC(Cc3c1[nH]c1ccccc31)C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FFVRRQMGGGTQRH-DTPILHQWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.913 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.402 |
| Synonyms | tabernaemontanin, tabernaemontanine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(C)=O, cC(C)=O, c[nH]c |
| Compound Name | Tabernaemontanine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| 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 |
| Esol | -4.155843846153847 |
| Inchi | InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14+,17+,19+/m1/s1 |
| Smiles | CC[C@@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C |
| Nring | 4.0 |
| 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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 2. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053; ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Tabernaemontana Sphaerocarpa (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Reference:ISBN:9788172363093