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(10S)-5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

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 14061642-5f4b-46e3-bc5d-5cfc7dde2124
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name (10S)-5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-10-prop-1-en-2-yl-2,20-dioxapentacyclo[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)CC(C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C=CC(O2)(C)C)C
SMILES (Isomeric) CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C[C@H](C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C=CC(O2)(C)C)C
InChI InChI=1S/C30H30O7/c1-13(2)7-8-16-27-15(9-10-30(5,6)37-27)24(33)23-25(34)18-11-17(14(3)4)21-22(29(18)36-28(16)23)19(31)12-20(32)26(21)35/h7,9-10,12,17,31-33,35H,3,8,11H2,1-2,4-6H3/t17-/m0/s1
InChI Key IGNKZOMBJGAKHN-KRWDZBQOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H30O7
Molecular Weight 502.60 g/mol
Exact Mass 502.19915329 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 6.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10S)-5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-10-prop-1-en-2-yl-2,20-dioxapentacyclo[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 99.98% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.31% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.98% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.87% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.11% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.69% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 91.84% 94.73%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.15% 91.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.87% 95.89%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 88.50% 80.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.01% 85.30%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.84% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.82% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.54% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.73% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.60% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.38% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.26% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.34% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.44% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.43% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.20% 99.17%

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 heterophyllus
Artocarpus integer
Artocarpus styracifolius

Cross-Links

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PubChem 154496194
LOTUS LTS0131881
wikiData Q105112728