CID 44583698
PubChem CID: 44583698
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| Compound Synonyms | compound 5 [PMID: 10869194], CHEMBL503874, GTPL8843, BDBM50269158, Q27076752, 3-beta-hydroxy-27-p-(E)-coumaroyloxyurs-12-en-28-oic acid, (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P19174 |
| Iupac Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT4581 |
| Xlogp | 8.2 |
| Molecular Formula | C39H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOTLGMDYQMIWNO-ZBFFZJPBSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.432 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.357 |
| Compound Name | CID 44583698 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.508316290909093 |
| Inchi | InChI=1S/C39H54O5/c1-24-15-20-38(34(43)44)21-22-39(23-28(41)12-9-26-7-10-27(40)11-8-26)29(33(38)25(24)2)13-14-31-36(5)18-17-32(42)35(3,4)30(36)16-19-37(31,39)6/h7-13,24-25,30-33,40,42H,14-23H2,1-6H3,(H,43,44)/b12-9+/t24-,25+,30+,31-,32+,33+,36+,37-,38+,39+/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(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)CC(=O)/C=C/C6=CC=C(C=C6)O)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all