Scutellaric Acid
PubChem CID: 12302571
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| Compound Synonyms | Scutellaric acid, 102919-76-6, UNII-GKB52TAX5N, GKB52TAX5N, (+)-SCUTELLARIC ACID, CHEMBL492472, 3alpha,24-Dihydroxyolean-12-en-28-oic acid, (4aS,6aR,6aS,6bR,8aR,9S,10R,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, 3.ALPHA.,24-DIHYDROXYOLEAN-12-EN-28-OIC ACID, OLEAN-12-EN-28-OIC ACID, 3,23-DIHYDROXY-, (3.ALPHA.,4.BETA.)-, Scutellarate, 24-hydroxy-3-epi-oleanolic acid, SCHEMBL26941271, BDBM50253118, AKOS040762321, FS-10085, Q27279145, OLEAN-12-EN-28-OIC ACID, 3,23-DIHYDROXY-, (3ALPHA,4BETA)- |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P18031 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,9S,10R,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGOYMURMZNDHNS-JZLUYQONSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.234 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.087 |
| Compound Name | Scutellaric Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9354020000000025 |
| Inchi | InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23+,26-,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all