Tuberostemonine
PubChem CID: 100781
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| Compound Synonyms | Tuberostemonine, 6879-01-2, Tuberstemonine, Tubero-stemonine, (1R,3S,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one, CHEBI:69383, NSC 366235, Stenine, 2-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, (2beta(2S,4S))-, (2S,31R,7AR,8R,8aS,11S,11aS,11bR)-8-Ethyl-11-methyl-2-((2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl)dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one, Furo[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one, 8-ethyldodecahydro-11-methyl-2-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (2S,7aR,8R,8aS,11S,11aS,11bR,11cR)-, (1R,3S,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-((2S,4S)-4-methyl-5-oxooxolan-2-yl)-12-oxa-4-azatetracyclo(7.6.1.04,16.011,15)hexadecan-13-one, Furo(2,3-h)pyrrolo(3,2,1-jk)(1)benzazepin-10(2H)-one, 8-ethyldodecahydro-11-methyl-2-((2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl)-, (2S,7aR,8R,8aS,11S,11aS,11bR,11cR)-, TimTec1_001671, CHEMBL517375, SCHEMBL19197310, HMS1538L21, HY-N0352, MFCD11111456, s9056, AKOS030632869, CCG-268357, FT73792, NCGC00017300-02, AC-34126, BS-17448, 1ST169129, CS-0008906, Q27137722 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CC3C4CC(C)CC4CC4CCCCC2C43)C1 |
| Np Classifier Class | Stemona alkaloids |
| Deep Smiles | CC[C@@H][C@H]CCCCN[C@H]7[C@@H][C@@H][C@H]%11OC=O)[C@H]5C))))))C[C@H]5[C@@H]C[C@@H]C=O)O5))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Stemona alkaloids |
| Scaffold Graph Node Level | OC1CC2C(CC3CCCCN4C(C5CCC(O)O5)CC2C34)O1 |
| Classyfire Subclass | Stemoamide-type alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3S,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H33NO4 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CC3CCCCN4C(C5CCC(=O)O5)CC2C34)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GYOGHROCTSEKDY-JJDZUBOLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.029 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.391 |
| Synonyms | tuberostemonine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(C)=O |
| Compound Name | Tuberostemonine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 375.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 375.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 375.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.4994054000000006 |
| Inchi | InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1 |
| Smiles | CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Collinsae (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all