12-O-Methylcarnosic acid
PubChem CID: 9974918
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| Compound Synonyms | 12-O-Methylcarnosic acid, 62201-71-2, (4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid, SCHEMBL9923660, CHEMBL1096627, HY-N7510R, HY-N7510, 12-O-Methylcarnosic acid (Standard), AKOS040760925, MS-25330, PD158737, XM165812, CS-0131115, 12-Methoxycarnosic acid, >=95% (LC/MS-ELSD), (4AR,10AS)-5-HYDROXY-7-ISOPROPYL-6-METHOXY-1,1-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-4A-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQNSARJGBPMQDI-YCRPNKLZSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.985 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.124 |
| Compound Name | 12-O-Methylcarnosic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.256295399999999 |
| Inchi | InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Subulatum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all