Emindole Sb
PubChem CID: 9887568
Connections displayed (default: 10).
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| Compound Synonyms | Emindole Sb, emindole-SB, CHEMBL1257246, SCHEMBL21671246, CHEBI:192683, BDBM50448074, C20527 |
|---|---|
| Topological Polar Surface Area | 36.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P22303, Q14330, Q9Y2T6, P34972, P21554 |
| Iupac Name | (1S,12S,15R,16S,17S,20S)-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT1287, NPT232 |
| Xlogp | 7.6 |
| Molecular Formula | C28H39NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOLHQUYGSUGTQA-DFGZTGKASA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.797 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.965 |
| Compound Name | Emindole Sb |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 405.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.303 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 405.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.154281200000001 |
| Inchi | InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1 |
| Smiles | CC(=CCC[C@]1([C@@H]2CC[C@H]3CC4=C([C@@]3([C@]2(CC[C@@H]1O)C)C)NC5=CC=CC=C45)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Canadensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Legendrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Persea Obovatifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:npass_chem_all