(2E,6E,10E)-12-(4-hydroxy-2-oxochromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trienal

Details

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Internal ID 138c39b3-64bd-4d2f-aa28-dbb79974b1c2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (2E,6E,10E)-12-(4-hydroxy-2-oxochromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trienal
SMILES (Canonical) CC(=CCCC(=CCC1=C(C2=CC=CC=C2OC1=O)O)C)CCC=C(C)C=O
SMILES (Isomeric) C/C(=C\CC/C(=C/CC1=C(C2=CC=CC=C2OC1=O)O)/C)/CC/C=C(\C)/C=O
InChI InChI=1S/C24H28O4/c1-17(9-7-11-19(3)16-25)8-6-10-18(2)14-15-21-23(26)20-12-4-5-13-22(20)28-24(21)27/h4-5,8,11-14,16,26H,6-7,9-10,15H2,1-3H3/b17-8+,18-14+,19-11+
InChI Key BRIDRHNPTZTJFO-QTUSMQKXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H28O4
Molecular Weight 380.50 g/mol
Exact Mass 380.19875937 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.64
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,6E,10E)-12-(4-hydroxy-2-oxochromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trienal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9832 98.32%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7149 71.49%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior - 0.3256 32.56%
OATP1B3 inhibitior + 0.8460 84.60%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9742 97.42%
P-glycoprotein inhibitior + 0.8721 87.21%
P-glycoprotein substrate - 0.7886 78.86%
CYP3A4 substrate + 0.5818 58.18%
CYP2C9 substrate + 0.6673 66.73%
CYP2D6 substrate - 0.8719 87.19%
CYP3A4 inhibition - 0.6879 68.79%
CYP2C9 inhibition - 0.6656 66.56%
CYP2C19 inhibition - 0.5152 51.52%
CYP2D6 inhibition - 0.9105 91.05%
CYP1A2 inhibition + 0.8240 82.40%
CYP2C8 inhibition - 0.7706 77.06%
CYP inhibitory promiscuity - 0.7692 76.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7510 75.10%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8878 88.78%
Skin irritation - 0.7244 72.44%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7971 79.71%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.7910 79.10%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8579 85.79%
Acute Oral Toxicity (c) III 0.3937 39.37%
Estrogen receptor binding + 0.7547 75.47%
Androgen receptor binding + 0.6737 67.37%
Thyroid receptor binding + 0.5513 55.13%
Glucocorticoid receptor binding + 0.8159 81.59%
Aromatase binding + 0.7098 70.98%
PPAR gamma + 0.8696 86.96%
Honey bee toxicity - 0.8857 88.57%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5200 52.00%
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 99.43% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 96.81% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.00% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.91% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.63% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 88.34% 91.49%
CHEMBL2039 P27338 Monoamine oxidase B 88.33% 92.51%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.27% 92.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.17% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.21% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.80% 99.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.63% 83.57%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.38% 95.50%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.54% 93.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.27% 86.33%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.73% 98.11%

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.
Ferula communis

Cross-Links

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PubChem 101826532
LOTUS LTS0049059
wikiData Q104944831