(11S)-7,15-dihydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

Details

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Internal ID 0b3b1ce0-7a5d-42be-aa19-89cd9aea00d6
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
IUPAC Name (11S)-7,15-dihydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
SMILES (Canonical) CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C(OC5=C4C=CC(=C5)O)C=C(C)C)O)C=CC(O2)(C)C)C
SMILES (Isomeric) CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)[C@@H](OC5=C4C=CC(=C5)O)C=C(C)C)O)C=CC(O2)(C)C)C
InChI InChI=1S/C30H30O6/c1-15(2)7-9-20-27-19(11-12-30(5,6)36-27)25(32)24-26(33)23-22(13-16(3)4)34-21-14-17(31)8-10-18(21)28(23)35-29(20)24/h7-8,10-14,22,31-32H,9H2,1-6H3/t22-/m0/s1
InChI Key NECAWZYXMSKYRB-QFIPXVFZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H30O6
Molecular Weight 486.60 g/mol
Exact Mass 486.20423867 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 7.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (11S)-7,15-dihydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

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 99.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.56% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.24% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.85% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.08% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 91.96% 94.73%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.01% 93.10%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.70% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.45% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.30% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.69% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.73% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.37% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.94% 97.28%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.93% 99.17%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.80% 91.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.73% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.11% 97.33%

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.
Artocarpus elasticus
Artocarpus lanceifolius

Cross-Links

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PubChem 162848944
LOTUS LTS0058024
wikiData Q105177815