[(1R,2S,6S,9S,10S,11R,12S,14S,15S,20S,23R,24S)-10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl] formate
PubChem CID: 122178947
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3581565, BDBM50090180 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | P18031 |
| Iupac Name | [(1R,2S,6S,9S,10S,11R,12S,14S,15S,20S,23R,24S)-10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl] formate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C28H43NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VNWXSCOWIQXPES-GFDBUZCFSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -4.184 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.329 |
| Compound Name | [(1R,2S,6S,9S,10S,11R,12S,14S,15S,20S,23R,24S)-10,12-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-en-20-yl] formate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 457.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 457.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 457.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1158610000000015 |
| Inchi | InChI=1S/C28H43NO4/c1-16-4-7-25-28(3,32)26-22(14-29(25)13-16)20-11-23-19(21(20)12-24(26)31)6-5-17-10-18(33-15-30)8-9-27(17,23)2/h5,15-16,18-26,31-32H,4,6-14H2,1-3H3/t16-,18-,19-,20+,21-,22-,23-,24-,25-,26+,27-,28+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)OC=O)O)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Empetrum Nigrum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Veratrum Californicum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Veratrum Dahuricum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Veratrum Eschscholtzii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Veratrum Fimbriatum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Veratrum Sabadilla (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Veratrum Stenophyllum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Veratrum Viride (Plant) Rel Props:Reference: