(2S,3R)-2-[3,4-dihydroxy-2,6-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Details

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Internal ID 0afd9d67-6072-419a-bf34-d9cc1e548697
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 2-prenylated flavans > 2-prenylated flavanones
IUPAC Name (2S,3R)-2-[3,4-dihydroxy-2,6-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCC1=CC(=C(C(=C1C2C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)CC=C(C)C)O)O)C
SMILES (Isomeric) CC(=CCC1=CC(=C(C(=C1[C@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)CC=C(C)C)O)O)C
InChI InChI=1S/C30H36O7/c1-15(2)7-10-18-13-23(33)26(34)20(12-9-17(5)6)24(18)30-28(36)27(35)25-22(32)14-21(31)19(29(25)37-30)11-8-16(3)4/h7-9,13-14,28,30-34,36H,10-12H2,1-6H3/t28-,30-/m0/s1
InChI Key DDKWTXSGQOKXGP-JDXGNMNLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O7
Molecular Weight 508.60 g/mol
Exact Mass 508.24610348 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 7.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R)-2-[3,4-dihydroxy-2,6-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-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 99.59% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 95.95% 94.73%
CHEMBL2581 P07339 Cathepsin D 91.73% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.30% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.36% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.41% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.20% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.78% 86.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.67% 91.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.57% 94.45%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.22% 80.00%

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.
Dalea purpurea

Cross-Links

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PubChem 162896937
LOTUS LTS0059305
wikiData Q104976467