(4R)-2alpha,3beta,6beta,23-Tetrahydroxyurs-12-en-28-oic acid
PubChem CID: 6710742
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| Compound Synonyms | (4R)-2alpha,3beta,6beta,23-Tetrahydroxyurs-12-en-28-oic acid, 6b-Hydroxyasiatic acid, 2,3,6,23-tetrahydroxyurs-12-en-28-oic acid, Spectrum2_000488, Spectrum3_001131, Spectrum4_001976, Spectrum5_000847, BSPBio_002621, KBioGR_002477, SPECTRUM1505250, SPBio_000355, KBio3_002121, CCG-38710, LMPR0106180009, SDCCGMLS-0066788.P001, NCGC00178570-01, BRD-A84189249-001-02-4, BRD-A84189249-001-03-2 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Description | Constituent of Centella asiatica (Asiatic pennywort). 6beta-Hydroxyasiatic acid is found in herbs and spices, green vegetables, and guava. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,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 |
| Xlogp | 4.4 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRAUVHZJPXOEIF-VGKQSNDQSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.834 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.126 |
| Synonyms | 2,3,6,23-tetrahydroxyurs-12-en-28-oic acid, 6b-Hydroxyasiatic acid, Brahmic acid, Madecassic acid |
| Compound Name | (4R)-2alpha,3beta,6beta,23-Tetrahydroxyurs-12-en-28-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.583989600000002 |
| Inchi | InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(C[C@H](C5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)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 Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all