Ajugarin I
PubChem CID: 173866
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| Compound Synonyms | Ajugarin I, 62640-05-5, Ajugarin-I, Ajugarin-1, UNII-29UW6AH176, 29UW6AH176, CHEBI:2527, CHEMBL494606, [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate, 2(5H)-Furanone, 4-(2-(8-(acetyloxy)-8a-((acetyloxy)methyl)octahydro-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)ethyl)-, (1R-(1alpha,4abeta,5beta,6alpha,8alpha,8aalpha))-, C09058, AC1L5AM1, ajugarin, AJUGARIN-I [MI], DTXSID40978198, AKOS040750254, FA69778, Q27105704, (1R-(1.ALPHA.,4A.BETA.,5.BETA.,6.ALPHA.,8.ALPHA.,8A.ALPHA.))-4-(2-(8-(ACETYLOXY)-8A-((ACETYLOXY)METHYL)OCTAHYDRO-5,6-DIMETHYLSPIRO(NAPHTHALENE-1(2H),2'-OXIRAN)-5-YL)ETHYL)-2(5H)FURANONE, 2(5H)-FURANONE, 4-(2-((1R,4AR,5S,6R,8S,8AR)-8-(ACETYLOXY)-8A-((ACETYLOXY)METHYL)OCTAHYDRO-5,6-DIMETHYLSPIRO(NAPHTHALENE-1(2H),2'-OXIRAN)-5-YL)ETHYL)- |
|---|---|
| Topological Polar Surface Area | 91.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RNYBNBANBCQZON-PGQNDPHJSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.103 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.952 |
| Compound Name | Ajugarin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.839379800000002 |
| Inchi | InChI=1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3/t15-,19-,20+,22+,23+,24+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC[C@]24CO4)COC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Remota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all