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11,18,19,21-Tetrahydroxy-7-methyl-7-(4-methylpent-3-enyl)-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-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 db2cc781-c4d7-4c5c-af48-ebd340e2d526
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name 11,18,19,21-tetrahydroxy-7-methyl-7-(4-methylpent-3-enyl)-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one
SMILES (Canonical) CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C)C
SMILES (Isomeric) CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C)C
InChI InChI=1S/C30H30O7/c1-14(2)7-6-9-30(5)10-8-16-22(37-30)13-20(32)25-26(34)18-11-17(15(3)4)23-24(29(18)36-28(16)25)19(31)12-21(33)27(23)35/h7-8,10,12-13,17,31-33,35H,3,6,9,11H2,1-2,4-5H3
InChI Key XIAMMYUBNVLJFA-UHFFFAOYSA-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 11,18,19,21-Tetrahydroxy-7-methyl-7-(4-methylpent-3-enyl)-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-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 99.97% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.05% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.65% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.57% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.75% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 92.86% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.59% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.79% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.65% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.39% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.33% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.79% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.66% 91.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.12% 96.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.53% 85.30%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.62% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.82% 99.17%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.32% 85.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.65% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.73% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.70% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.42% 94.42%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.26% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.08% 96.38%

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 altilis

Cross-Links

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PubChem 163014192
LOTUS LTS0261167
wikiData Q105328390