N-[2-hydroxy-2-[4-(8-hydroxy-3,7-dimethylocta-2,6-dienoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide

Details

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Internal ID 8b75ca26-18dd-469c-b1e4-eb0417d0df27
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name N-[2-hydroxy-2-[4-(8-hydroxy-3,7-dimethylocta-2,6-dienoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide
SMILES (Canonical) CC(=CCOC1=CC=C(C=C1)C(CNC(=O)C=CS(=O)(=O)C)O)CCC=C(C)CO
SMILES (Isomeric) CC(=CCOC1=CC=C(C=C1)C(CNC(=O)C=CS(=O)(=O)C)O)CCC=C(C)CO
InChI InChI=1S/C22H31NO6S/c1-17(5-4-6-18(2)16-24)11-13-29-20-9-7-19(8-10-20)21(25)15-23-22(26)12-14-30(3,27)28/h6-12,14,21,24-25H,4-5,13,15-16H2,1-3H3,(H,23,26)
InChI Key FHJXHFKYHBPELW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H31NO6S
Molecular Weight 437.60 g/mol
Exact Mass 437.18720888 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-hydroxy-2-[4-(8-hydroxy-3,7-dimethylocta-2,6-dienoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9284 92.84%
Caco-2 - 0.7509 75.09%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6566 65.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9172 91.72%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9314 93.14%
P-glycoprotein inhibitior + 0.7656 76.56%
P-glycoprotein substrate - 0.5327 53.27%
CYP3A4 substrate + 0.6016 60.16%
CYP2C9 substrate - 0.7935 79.35%
CYP2D6 substrate - 0.8291 82.91%
CYP3A4 inhibition + 0.5072 50.72%
CYP2C9 inhibition - 0.7496 74.96%
CYP2C19 inhibition - 0.7252 72.52%
CYP2D6 inhibition - 0.8136 81.36%
CYP1A2 inhibition - 0.8070 80.70%
CYP2C8 inhibition - 0.6212 62.12%
CYP inhibitory promiscuity - 0.8924 89.24%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.6618 66.18%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9818 98.18%
Skin irritation - 0.7756 77.56%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.7437 74.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7818 78.18%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6699 66.99%
skin sensitisation - 0.8296 82.96%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7041 70.41%
Acute Oral Toxicity (c) III 0.6044 60.44%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.7280 72.80%
Thyroid receptor binding - 0.4941 49.41%
Glucocorticoid receptor binding + 0.6012 60.12%
Aromatase binding + 0.5264 52.64%
PPAR gamma - 0.5488 54.88%
Honey bee toxicity - 0.7843 78.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9522 95.22%

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
CHEMBL2039 P27338 Monoamine oxidase B 97.43% 92.51%
CHEMBL2581 P07339 Cathepsin D 96.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.16% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.88% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.68% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.70% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.98% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.15% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.25% 94.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 87.47% 93.81%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.98% 94.45%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.09% 89.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.47% 94.33%

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.
Glycosmis chlorosperma

Cross-Links

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PubChem 163022708
LOTUS LTS0021044
wikiData Q104995309