12-Hydroxy-7-(hydroxymethyl)-15-methyl-6,17-dioxapentacyclo[13.2.2.02,14.03,11.05,9]nonadeca-2,5(9),7,11,13-pentaene-4,10,16-trione

Details

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Internal ID 0a61ab36-ad53-4081-962a-61e1bf613479
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives
IUPAC Name 12-hydroxy-7-(hydroxymethyl)-15-methyl-6,17-dioxapentacyclo[13.2.2.02,14.03,11.05,9]nonadeca-2,5(9),7,11,13-pentaene-4,10,16-trione
SMILES (Canonical) CC12CCC(C3=C4C(=C(C=C31)O)C(=O)C5=C(C4=O)OC(=C5)CO)OC2=O
SMILES (Isomeric) CC12CCC(C3=C4C(=C(C=C31)O)C(=O)C5=C(C4=O)OC(=C5)CO)OC2=O
InChI InChI=1S/C19H14O7/c1-19-3-2-11(26-18(19)24)12-9(19)5-10(21)13-14(12)16(23)17-8(15(13)22)4-7(6-20)25-17/h4-5,11,20-21H,2-3,6H2,1H3
InChI Key OQWWRJDYADMEFL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H14O7
Molecular Weight 354.30 g/mol
Exact Mass 354.07395278 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 1.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-Hydroxy-7-(hydroxymethyl)-15-methyl-6,17-dioxapentacyclo[13.2.2.02,14.03,11.05,9]nonadeca-2,5(9),7,11,13-pentaene-4,10,16-trione

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.03% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.04% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.32% 95.56%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 92.26% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.17% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.60% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.45% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.34% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.22% 93.99%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.68% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.04% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.23% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.16% 93.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.85% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.89% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.20% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.81% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.65% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.16% 90.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.17% 95.53%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.17% 99.15%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.15% 98.46%

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.
Schnabelia tetradonta

Cross-Links

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PubChem 12136597
LOTUS LTS0180404
wikiData Q105197291