2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-9,10-dimethoxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aalpha,9alpha,10alpha,10abeta)]-
Internal ID | 2a6d00e6-41c2-4256-8b15-35255ac3cfee |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | (1R,8R,9S,10S)-3,4-dihydroxy-8,9-dimethoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)C(C3(C4C2(CCCC4(C)C)C(=O)O3)OC)OC)O)O |
SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)[C@H]([C@@]3([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)OC)OC)O)O |
InChI | InChI=1S/C22H30O6/c1-11(2)12-10-13-14(16(24)15(12)23)21-9-7-8-20(3,4)18(21)22(27-6,17(13)26-5)28-19(21)25/h10-11,17-18,23-24H,7-9H2,1-6H3/t17-,18+,21+,22-/m1/s1 |
InChI Key | MCHRWEBHSKWYBW-JZZBYWGLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H30O6 |
Molecular Weight | 390.50 g/mol |
Exact Mass | 390.20423867 g/mol |
Topological Polar Surface Area (TPSA) | 85.20 Ų |
XlogP | 3.70 |
194425-48-4 |
2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-9,10-dimethoxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aalpha,9alpha,10alpha,10abeta)]- |
![2D Structure of 2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-9,10-dimethoxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aalpha,9alpha,10alpha,10abeta)]- 2D Structure of 2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-9,10-dimethoxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aalpha,9alpha,10alpha,10abeta)]-](https://plantaedb.com/storage/docs/compounds/2023/11/7db8b010-86a2-11ee-9b0f-db4486a4a2f0.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.42% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.77% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.32% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 95.79% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.23% | 99.15% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.00% | 90.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.85% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.40% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.33% | 94.73% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.65% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.10% | 85.14% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.66% | 96.77% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.65% | 97.09% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.30% | 91.07% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.23% | 94.75% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.15% | 92.88% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.88% | 99.23% |
CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.50% | 99.18% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.71% | 92.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.63% | 94.00% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.82% | 96.38% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.50% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Salvia officinalis |
PubChem | 101713461 |
LOTUS | LTS0046280 |
wikiData | Q105161218 |