Tuberostemonine A
PubChem CID: 70698160
Connections displayed (default: 10).
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| Compound Synonyms | Tuberostemonine A, CHEBI:69384, Q27137723 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Is Pains | False |
| Molecular Formula | C23H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLCNUQYQHZUOOD-GFITZGPESA-N |
| Fcsp3 | 0.9130434782608696 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Tuberostemonine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.246 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 374.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5517302000000015 |
| Inchi | InChI=1S/C23H34O4/c1-4-13-14-7-5-6-8-15-16(18-9-11(2)22(24)26-18)10-17(20(14)15)19-12(3)23(25)27-21(13)19/h11-21H,4-10H2,1-3H3/t11-,12-,13+,14+,15?,16-,17+,18-,19+,20-,21-/m0/s1 |
| Smiles | CC[C@@H]1[C@H]2CCCCC3[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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients