3-Hydroxylup-20(29)-en-28-amide
PubChem CID: 10161414
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL583224, SCHEMBL554372, BDBM50303470, NSC804682, 3-hydroxylup-20(29)-en-28-amide, NSC-804682 |
|---|---|
| Topological Polar Surface Area | 63.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | Q8TDU6, Q96RI1, n.a. |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide |
| Prediction Hob | 1.0 |
| Target Id | NPT540 |
| Xlogp | 7.6 |
| Molecular Formula | C30H49NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUWODHNJOGREGP-FZFNOLFKSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.586 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.217 |
| Compound Name | 3-Hydroxylup-20(29)-en-28-amide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 455.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 455.376 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 455.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.756207400000001 |
| Inchi | InChI=1S/C30H49NO2/c1-18(2)19-10-15-30(25(31)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,28)7/h19-24,32H,1,8-17H2,2-7H3,(H2,31,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)N |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Zahlbruckneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coussarea Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hydrocotyle Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hymenocallis Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ligularia Pleurocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lonchocarpus Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Nierembergia Hippomanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ophioglossum Petiolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Oyedaea Verbesinoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pyrola Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Solanum Berthaultii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all