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6-[6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromene-2,4-dione

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 0d8dbfee-9284-42fb-aeaf-73e1f1c30e1a
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name 6-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromene-2,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H36O12/c1-18(2)10-11-40(27-9-6-22(43)16-30(27)46)38(50)35-32(52-39(40)51)17-31(47)34(37(35)49)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(48)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-47,49H,11-12H2,1-3H3
InChI Key SEICBUDPOSICLD-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H36O12
Molecular Weight 708.70 g/mol
Exact Mass 708.22067658 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 6.44
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[6-(2,4-Dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromene-2,4-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9668 96.68%
Caco-2 - 0.8724 87.24%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7079 70.79%
OATP2B1 inhibitior - 0.7098 70.98%
OATP1B1 inhibitior + 0.8172 81.72%
OATP1B3 inhibitior + 0.8869 88.69%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9683 96.83%
P-glycoprotein inhibitior + 0.7713 77.13%
P-glycoprotein substrate + 0.7169 71.69%
CYP3A4 substrate + 0.6933 69.33%
CYP2C9 substrate + 0.6043 60.43%
CYP2D6 substrate - 0.8738 87.38%
CYP3A4 inhibition - 0.7794 77.94%
CYP2C9 inhibition + 0.7599 75.99%
CYP2C19 inhibition + 0.5946 59.46%
CYP2D6 inhibition - 0.8624 86.24%
CYP1A2 inhibition - 0.5617 56.17%
CYP2C8 inhibition + 0.7690 76.90%
CYP inhibitory promiscuity + 0.7632 76.32%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5944 59.44%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.8911 89.11%
Skin irritation - 0.7084 70.84%
Skin corrosion - 0.9241 92.41%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7881 78.81%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7839 78.39%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7672 76.72%
Acute Oral Toxicity (c) III 0.4118 41.18%
Estrogen receptor binding + 0.7978 79.78%
Androgen receptor binding + 0.7905 79.05%
Thyroid receptor binding + 0.5962 59.62%
Glucocorticoid receptor binding + 0.8021 80.21%
Aromatase binding + 0.5740 57.40%
PPAR gamma + 0.7287 72.87%
Honey bee toxicity - 0.7593 75.93%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.64% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.11% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.03% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.61% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.92% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.98% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.86% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.12% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.81% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.41% 86.33%
CHEMBL4208 P20618 Proteasome component C5 89.23% 90.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.15% 85.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.07% 99.23%
CHEMBL236 P41143 Delta opioid receptor 88.52% 99.35%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.60% 91.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.29% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.00% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.20% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.46% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.62% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.53% 85.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.99% 94.80%
CHEMBL217 P14416 Dopamine D2 receptor 83.04% 95.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.65% 91.24%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.38% 94.42%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.38% 99.15%
CHEMBL240 Q12809 HERG 81.02% 89.76%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.28% 94.00%

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.
Morus mongolica

Cross-Links

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PubChem 14334681
NPASS NPC131685
LOTUS LTS0135785
wikiData Q105251202