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Komaroviquinone

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 61d34af9-600e-4b09-a59a-af20d08620f6
Taxonomy Organoheterocyclic compounds > Azaphilones
IUPAC Name (1S,9S,11S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione
SMILES (Canonical) CC(C)C1=C(C(=O)C2=C(C1=O)C3(CC4C(CCCC4(C2)O3)(C)C)O)OC
SMILES (Isomeric) CC(C)C1=C(C(=O)C2=C(C1=O)[C@@]3(C[C@@H]4[C@](C2)(O3)CCCC4(C)C)O)OC
InChI InChI=1S/C21H28O5/c1-11(2)14-17(23)15-12(16(22)18(14)25-5)9-20-8-6-7-19(3,4)13(20)10-21(15,24)26-20/h11,13,24H,6-10H2,1-5H3/t13-,20-,21-/m0/s1
InChI Key DUWHKUPNNGPNFK-ZEWGMFERSA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C21H28O5
Molecular Weight 360.40 g/mol
Exact Mass 360.19367399 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 2.80

Synonyms

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(+)-komaroviquinone
CHEBI:66148
(4aS,10S,11aS)-10-hydroxy-7-methoxy-1,1-dimethyl-8-(propan-2-yl)-1,2,3,4,5,10,11,11a-octahydro-4a,10-epoxydibenzo[a,d][7]annulene-6,9-dione
CHEMBL463213
SCHEMBL5308872
Q27134670
(1S,9S,11S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione
4a,10-epoxy-4aH-dibenzo[a,d]cycloheptene-6,9-dione, 1,2,3,4,5,10,11,11a-octahydro-10-hydroxy-7-methoxy-1,1-dimethyl-8-(1-methylethyl)-, (4aS,10S,11aS)-
InChI=1/C21H28O5/c1-11(2)14-17(23)15-12(16(22)18(14)25-5)9-20-8-6-7-19(3,4)13(20)10-21(15,24)26-20/h11,13,24H,6-10H2,1-5H3/t13-,20-,21-/m0/s
rel-(4aR,10R,11aR)-10-hydroxy-8-isopropyl-7-methoxy-1,1-dimethyl-1,2,3,4,5,10,11,11a-octahydro-4a,10-epoxydibenzo[a,d][7]annulene-6,9-dione

2D Structure

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2D Structure of Komaroviquinone

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.89% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.26% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.08% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.26% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.25% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.56% 97.14%
CHEMBL2581 P07339 Cathepsin D 90.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.85% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.81% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.55% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 86.33% 94.75%
CHEMBL299 P17252 Protein kinase C alpha 85.70% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.19% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.19% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.69% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.51% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.19% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.15% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 80.04% 91.19%

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.
Dracocephalum komarovii

Cross-Links

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PubChem 637171
LOTUS LTS0053353
wikiData Q27134670