2-(1,6-Dihydroxy-4-methylhex-4-enyl)-6-(5-hydroxy-4-methylpent-3-enyl)-2-methyl-3,4-dihydrooxepin-7-one

Details

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Internal ID 5021bf98-3b17-4cfa-92a4-6e981d7a1ebc
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 2-(1,6-dihydroxy-4-methylhex-4-enyl)-6-(5-hydroxy-4-methylpent-3-enyl)-2-methyl-3,4-dihydrooxepin-7-one
SMILES (Canonical) CC(=CCO)CCC(C1(CCC=C(C(=O)O1)CCC=C(C)CO)C)O
SMILES (Isomeric) CC(=CCO)CCC(C1(CCC=C(C(=O)O1)CCC=C(C)CO)C)O
InChI InChI=1S/C20H32O5/c1-15(11-13-21)9-10-18(23)20(3)12-5-8-17(19(24)25-20)7-4-6-16(2)14-22/h6,8,11,18,21-23H,4-5,7,9-10,12-14H2,1-3H3
InChI Key SUTOKLTWMNXOJT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32O5
Molecular Weight 352.50 g/mol
Exact Mass 352.22497412 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(1,6-Dihydroxy-4-methylhex-4-enyl)-6-(5-hydroxy-4-methylpent-3-enyl)-2-methyl-3,4-dihydrooxepin-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8936 89.36%
Caco-2 + 0.5705 57.05%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7674 76.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9007 90.07%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.7812 78.12%
OCT2 inhibitior - 0.5378 53.78%
BSEP inhibitior + 0.8955 89.55%
P-glycoprotein inhibitior - 0.6528 65.28%
P-glycoprotein substrate - 0.6786 67.86%
CYP3A4 substrate + 0.6247 62.47%
CYP2C9 substrate - 0.8063 80.63%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.7526 75.26%
CYP2C9 inhibition - 0.8539 85.39%
CYP2C19 inhibition - 0.7985 79.85%
CYP2D6 inhibition - 0.9309 93.09%
CYP1A2 inhibition - 0.8463 84.63%
CYP2C8 inhibition - 0.7537 75.37%
CYP inhibitory promiscuity - 0.9698 96.98%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9228 92.28%
Carcinogenicity (trinary) Non-required 0.6566 65.66%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.8801 88.01%
Skin irritation - 0.6445 64.45%
Skin corrosion - 0.9657 96.57%
Ames mutagenesis - 0.7240 72.40%
Human Ether-a-go-go-Related Gene inhibition - 0.3661 36.61%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8322 83.22%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.5568 55.68%
Acute Oral Toxicity (c) III 0.5576 55.76%
Estrogen receptor binding + 0.7088 70.88%
Androgen receptor binding - 0.6580 65.80%
Thyroid receptor binding + 0.6459 64.59%
Glucocorticoid receptor binding + 0.8261 82.61%
Aromatase binding + 0.6249 62.49%
PPAR gamma + 0.6839 68.39%
Honey bee toxicity - 0.8764 87.64%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.8703 87.03%

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 98.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.57% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.96% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.27% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.31% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.27% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.62% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.97% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.17% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.82% 82.69%

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.
Melampodium longipilum

Cross-Links

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PubChem 162874286
LOTUS LTS0103480
wikiData Q105261450