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3-Hydroxy-4,6,7-trimethyl-13-(2-methyl-3-oxodec-8-enoyl)-8,15-dioxa-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),2,4-triene-2-carboxylic acid

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 3cd50c67-ac53-4ec3-a482-dbf012f648e4
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives
IUPAC Name 3-hydroxy-4,6,7-trimethyl-13-(2-methyl-3-oxodec-8-enoyl)-8,15-dioxa-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),2,4-triene-2-carboxylic acid
SMILES (Canonical) CC=CCCCCC(=O)C(C)C(=O)N1CCC2C1OC3=C4C2OC(C(C4=C(C(=C3C(=O)O)O)C)C)C
SMILES (Isomeric) CC=CCCCCC(=O)C(C)C(=O)N1CCC2C1OC3=C4C2OC(C(C4=C(C(=C3C(=O)O)O)C)C)C
InChI InChI=1S/C28H37NO7/c1-6-7-8-9-10-11-19(30)15(3)26(32)29-13-12-18-24-21-20(14(2)17(5)35-24)16(4)23(31)22(28(33)34)25(21)36-27(18)29/h6-7,14-15,17-18,24,27,31H,8-13H2,1-5H3,(H,33,34)
InChI Key SUQZYGYUFVUJGV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H37NO7
Molecular Weight 499.60 g/mol
Exact Mass 499.25700252 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.87
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Hydroxy-4,6,7-trimethyl-13-(2-methyl-3-oxodec-8-enoyl)-8,15-dioxa-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),2,4-triene-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7679 76.79%
Caco-2 - 0.6610 66.10%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6682 66.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7917 79.17%
OATP1B3 inhibitior + 0.9173 91.73%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8066 80.66%
BSEP inhibitior + 0.5668 56.68%
P-glycoprotein inhibitior + 0.6545 65.45%
P-glycoprotein substrate + 0.6377 63.77%
CYP3A4 substrate + 0.6535 65.35%
CYP2C9 substrate + 0.6124 61.24%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.8429 84.29%
CYP2C9 inhibition - 0.8902 89.02%
CYP2C19 inhibition - 0.7024 70.24%
CYP2D6 inhibition - 0.9046 90.46%
CYP1A2 inhibition - 0.7417 74.17%
CYP2C8 inhibition + 0.4916 49.16%
CYP inhibitory promiscuity - 0.8349 83.49%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5152 51.52%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9348 93.48%
Skin irritation - 0.8307 83.07%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5178 51.78%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5053 50.53%
skin sensitisation - 0.8814 88.14%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9781 97.81%
Acute Oral Toxicity (c) III 0.7202 72.02%
Estrogen receptor binding + 0.7467 74.67%
Androgen receptor binding + 0.7259 72.59%
Thyroid receptor binding - 0.5658 56.58%
Glucocorticoid receptor binding + 0.7820 78.20%
Aromatase binding + 0.6087 60.87%
PPAR gamma + 0.6107 61.07%
Honey bee toxicity - 0.8845 88.45%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9137 91.37%

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
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 97.82% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.27% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.72% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.67% 96.47%
CHEMBL2581 P07339 Cathepsin D 92.21% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.97% 95.56%
CHEMBL4581 P52732 Kinesin-like protein 1 91.82% 93.18%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.56% 95.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.07% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.57% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.30% 93.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.56% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.93% 99.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.76% 95.58%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.10% 89.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.00% 90.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.96% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.26% 94.42%
CHEMBL4208 P20618 Proteasome component C5 85.02% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.68% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.16% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.29% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.11% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.46% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73024562
LOTUS LTS0148377
wikiData Q104197673