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Integracin C

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 cbcb7c22-26fc-445c-855a-515836950a72
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
IUPAC Name 11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-undec-7-enyl]benzoate
SMILES (Canonical) CCCC=CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC(CCC)CCCCCCCC2=CC(=CC(=C2)O)O
SMILES (Isomeric) CCC/C=C/CCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC(CCC)CCCCCCCC2=CC(=CC(=C2)O)O
InChI InChI=1S/C35H52O6/c1-3-5-6-7-8-9-10-13-16-20-28-24-31(38)26-33(39)34(28)35(40)41-32(18-4-2)21-17-14-11-12-15-19-27-22-29(36)25-30(37)23-27/h6-7,22-26,32,36-39H,3-5,8-21H2,1-2H3/b7-6+
InChI Key LYMWNVVWPGMTHS-VOTSOKGWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O6
Molecular Weight 568.80 g/mol
Exact Mass 568.37638937 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 11.80
Atomic LogP (AlogP) 9.27
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 21

Synonyms

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11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(7E)-undec-7-en-1-yl]benzoate
SCHEMBL14259752
CHEBI:66078
11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-undec-7-enyl]benzoate
Q27134591
[8-(3,5-dihydroxyphenyl)-1-propyl-octyl] 2,4-dihydroxy-6-[(E)-undec-7-enyl]benzoate
Benzoic acid, 2,4-dihydroxy-6-[(7E)-7-undecenyl]-, 8-(3,5-dihydroxyphenyl)-1-propyloctyl ester

2D Structure

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2D Structure of Integracin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9567 95.67%
Caco-2 - 0.7916 79.16%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8096 80.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8194 81.94%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8088 80.88%
BSEP inhibitior + 0.5669 56.69%
P-glycoprotein inhibitior + 0.7330 73.30%
P-glycoprotein substrate - 0.6143 61.43%
CYP3A4 substrate + 0.6392 63.92%
CYP2C9 substrate - 0.6076 60.76%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition + 0.6879 68.79%
CYP2C9 inhibition + 0.5826 58.26%
CYP2C19 inhibition + 0.7186 71.86%
CYP2D6 inhibition - 0.7686 76.86%
CYP1A2 inhibition + 0.6327 63.27%
CYP2C8 inhibition + 0.6979 69.79%
CYP inhibitory promiscuity + 0.7336 73.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7878 78.78%
Carcinogenicity (trinary) Non-required 0.7348 73.48%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.8518 85.18%
Skin irritation - 0.8003 80.03%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7614 76.14%
Micronuclear - 0.7341 73.41%
Hepatotoxicity - 0.6051 60.51%
skin sensitisation - 0.6502 65.02%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6517 65.17%
Acute Oral Toxicity (c) III 0.4846 48.46%
Estrogen receptor binding + 0.6826 68.26%
Androgen receptor binding + 0.7529 75.29%
Thyroid receptor binding - 0.5773 57.73%
Glucocorticoid receptor binding + 0.5957 59.57%
Aromatase binding - 0.6382 63.82%
PPAR gamma - 0.4837 48.37%
Honey bee toxicity - 0.8308 83.08%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.7437 74.37%
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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.67% 95.17%
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.95% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.76% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.97% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.85% 97.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.72% 96.95%
CHEMBL236 P41143 Delta opioid receptor 90.94% 99.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.50% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.70% 86.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.60% 92.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.71% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.09% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.77% 95.50%
CHEMBL3194 P02766 Transthyretin 83.04% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.87% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.77% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.69% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 82.65% 97.00%
CHEMBL2535 P11166 Glucose transporter 82.37% 98.75%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.03% 96.12%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.31% 89.00%

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.
There are no matching plants.

Cross-Links

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PubChem 6475988
LOTUS LTS0259189
wikiData Q27134591