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[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl] (9Z,12Z)-octadeca-9,12-dienoate

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 bb65afdb-f6b8-4aa8-8058-e485c9a05469
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
IUPAC Name [8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES (Canonical) CCCCCC=CCC=CCCCCCCCC(=O)OC1=C(C2=C(CCC(O2)(C)CC(=O)C=C(C)C)C(=C1)OC)C=O
SMILES (Isomeric) CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1=C(C2=C(CCC(O2)(C)CC(=O)C=C(C)C)C(=C1)OC)C=O
InChI InChI=1S/C36H52O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(39)41-33-25-32(40-5)30-22-23-36(4,26-29(38)24-28(2)3)42-35(30)31(33)27-37/h10-11,13-14,24-25,27H,6-9,12,15-23,26H2,1-5H3/b11-10-,14-13-
InChI Key HVMVIRXXMJIEDQ-XVTLYKPTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H52O6
Molecular Weight 580.80 g/mol
Exact Mass 580.37638937 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 9.60
Atomic LogP (AlogP) 9.24
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl] (9Z,12Z)-octadeca-9,12-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.7088 70.88%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7758 77.58%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.7475 74.75%
OATP1B3 inhibitior + 0.9511 95.11%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9812 98.12%
P-glycoprotein inhibitior + 0.8348 83.48%
P-glycoprotein substrate + 0.5934 59.34%
CYP3A4 substrate + 0.6823 68.23%
CYP2C9 substrate - 0.6083 60.83%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition - 0.5261 52.61%
CYP2C9 inhibition - 0.7797 77.97%
CYP2C19 inhibition + 0.6647 66.47%
CYP2D6 inhibition - 0.9160 91.60%
CYP1A2 inhibition - 0.5315 53.15%
CYP2C8 inhibition + 0.7375 73.75%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7358 73.58%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.7751 77.51%
Skin corrosion - 0.9618 96.18%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7526 75.26%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5851 58.51%
skin sensitisation - 0.8047 80.47%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6974 69.74%
Acute Oral Toxicity (c) III 0.4768 47.68%
Estrogen receptor binding + 0.7836 78.36%
Androgen receptor binding + 0.7698 76.98%
Thyroid receptor binding - 0.5763 57.63%
Glucocorticoid receptor binding + 0.8016 80.16%
Aromatase binding - 0.4901 49.01%
PPAR gamma - 0.4932 49.32%
Honey bee toxicity - 0.8269 82.69%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7578 75.78%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.80% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.98% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.75% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.01% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.23% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.88% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.83% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.87% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.49% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.42% 92.08%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 88.47% 90.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.30% 89.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.12% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.63% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.12% 89.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.95% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.68% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.86% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.80% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.38% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.48% 95.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.40% 82.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.30% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.30% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.23% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.15% 96.90%

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.
Phellodendron amurense

Cross-Links

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PubChem 5318024
NPASS NPC68074
LOTUS LTS0248072
wikiData Q105110561