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)]-

Details

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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

Physical and Chemical Properties

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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

Synonyms

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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

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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)]-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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%

Plants that contains it

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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.
Salvia officinalis

Cross-Links

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PubChem 101713461
LOTUS LTS0046280
wikiData Q105161218