4-aza-A-homo-3-oxo-ursolic acid
PubChem CID: 44562549
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| Compound Synonyms | CHEMBL454421, 4-aza-A-homo-3-oxo-ursolic acid, (1R,2S,5S,8R,9S,10S,14R,15R,21R)-1,2,8,9,15,20,20-heptamethyl-18-oxo-19-azapentacyclo(12.9.0.02,11.05,10.015,21)tricos-11-ene-5-carboxylic acid, (1R,2S,5S,8R,9S,10S,14R,15R,21R)-1,2,8,9,15,20,20-heptamethyl-18-oxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-5-carboxylic acid, BDBM50245704 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P11511 |
| Iupac Name | (1R,2S,5S,8R,9S,10S,14R,15R,21R)-1,2,8,9,15,20,20-heptamethyl-18-oxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H47NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRCGVDWNLBAYIE-OADIDDRXSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.32 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.143 |
| Compound Name | 4-aza-A-homo-3-oxo-ursolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 469.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 469.356 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 469.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.529202000000001 |
| Inchi | InChI=1S/C30H47NO3/c1-18-10-15-30(25(33)34)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(32)31-26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,31,32)(H,33,34)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)NC5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Paraguariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all