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Artocommunol CB

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 3dd34271-85b3-4ce2-8b32-de22e97c399b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > 6-prenylated flavones
IUPAC Name 2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
SMILES (Canonical) CC(=CCCC(=CCC1=C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)CC=C(C)C)(C)C)C4=C(C=C(C=C4)O)O)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CC1=C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)CC=C(C)C)(C)C)C4=C(C=C(C=C4)O)O)/C)C
InChI InChI=1S/C35H40O6/c1-20(2)9-8-10-22(5)12-15-25-30(38)29-31(39)26(14-11-21(3)4)33-27(17-18-35(6,7)41-33)34(29)40-32(25)24-16-13-23(36)19-28(24)37/h9,11-13,16-19,36-37,39H,8,10,14-15H2,1-7H3/b22-12+
InChI Key MXUVULSNGAUYDB-WSDLNYQXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H40O6
Molecular Weight 556.70 g/mol
Exact Mass 556.28248899 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 9.30
Atomic LogP (AlogP) 8.50
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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5,2',4'-Trihydroxy-3-geranyl-7,8-(2,2-dimethyl-6H-pyrano)-6-prenylflavone
2-(2,4-Dihydroxy-phenyl)-3-(3,7-dimethyl-octa-2,6-dienyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-but-2-enyl)-8H-pyrano[2,3-f]chromen-4-one
2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one
InChI=1/C35H40O6/c1-20(2)9-8-10-22(5)12-15-25-30(38)29-31(39)26(14-11-21(3)4)33-27(17-18-35(6,7)41-33)34(29)40-32(25)24-16-13-23(36)19-28(24)37/h9,11-13,16-19,36-37,39H,8,10,14-15H2,1-7H3/b22-12

2D Structure

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2D Structure of Artocommunol CB

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9880 98.80%
Caco-2 - 0.7940 79.40%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7845 78.45%
OATP2B1 inhibitior - 0.7114 71.14%
OATP1B1 inhibitior + 0.8019 80.19%
OATP1B3 inhibitior + 0.8476 84.76%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9880 98.80%
P-glycoprotein inhibitior + 0.8788 87.88%
P-glycoprotein substrate + 0.6405 64.05%
CYP3A4 substrate + 0.6728 67.28%
CYP2C9 substrate - 0.5948 59.48%
CYP2D6 substrate - 0.8144 81.44%
CYP3A4 inhibition - 0.6305 63.05%
CYP2C9 inhibition + 0.5166 51.66%
CYP2C19 inhibition - 0.5480 54.80%
CYP2D6 inhibition - 0.9016 90.16%
CYP1A2 inhibition + 0.5226 52.26%
CYP2C8 inhibition + 0.7223 72.23%
CYP inhibitory promiscuity + 0.6313 63.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7254 72.54%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8228 82.28%
Skin irritation - 0.7483 74.83%
Skin corrosion - 0.9467 94.67%
Ames mutagenesis - 0.5174 51.74%
Human Ether-a-go-go-Related Gene inhibition + 0.8814 88.14%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5897 58.97%
skin sensitisation - 0.7796 77.96%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6779 67.79%
Acute Oral Toxicity (c) III 0.4310 43.10%
Estrogen receptor binding + 0.8719 87.19%
Androgen receptor binding + 0.8477 84.77%
Thyroid receptor binding + 0.6536 65.36%
Glucocorticoid receptor binding + 0.8936 89.36%
Aromatase binding + 0.7315 73.15%
PPAR gamma + 0.7704 77.04%
Honey bee toxicity - 0.6966 69.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
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 99.89% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.37% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.41% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.04% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 94.92% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.85% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.53% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.98% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.77% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.75% 93.10%
CHEMBL242 Q92731 Estrogen receptor beta 87.35% 98.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.25% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.01% 95.56%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 86.28% 80.00%
CHEMBL4208 P20618 Proteasome component C5 86.20% 90.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.61% 91.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.99% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 82.85% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.26% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.90% 85.30%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.78% 96.12%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.58% 94.00%
CHEMBL2535 P11166 Glucose transporter 80.39% 98.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.29% 97.28%

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 639645
NPASS NPC96439
LOTUS LTS0117055
wikiData Q105174631