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2-[6-[5-[5-(4-Acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic 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 5b0db8c0-7a55-440f-abb1-7842ebb58b1a
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid
SMILES (Canonical) CC1CC(C(OC1CC=C(C)C=CC2CC(CC(O2)CC(=O)O)(CCl)O)C)NC(=O)C=CC(C)OC(=O)C
SMILES (Isomeric) CC1CC(C(OC1CC=C(C)C=CC2CC(CC(O2)CC(=O)O)(CCl)O)C)NC(=O)C=CC(C)OC(=O)C
InChI InChI=1S/C28H42ClNO8/c1-17(6-9-22-14-28(35,16-29)15-23(38-22)13-27(33)34)7-10-25-18(2)12-24(20(4)37-25)30-26(32)11-8-19(3)36-21(5)31/h6-9,11,18-20,22-25,35H,10,12-16H2,1-5H3,(H,30,32)(H,33,34)
InChI Key NEWBYXGSZKUMLD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42ClNO8
Molecular Weight 556.10 g/mol
Exact Mass 555.2598950 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[5-[5-(4-Acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8776 87.76%
Caco-2 - 0.8011 80.11%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.6280 62.80%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.8570 85.70%
OATP1B3 inhibitior + 0.9247 92.47%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6403 64.03%
P-glycoprotein inhibitior + 0.7016 70.16%
P-glycoprotein substrate + 0.6263 62.63%
CYP3A4 substrate + 0.7041 70.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8991 89.91%
CYP3A4 inhibition - 0.7423 74.23%
CYP2C9 inhibition - 0.8303 83.03%
CYP2C19 inhibition - 0.7338 73.38%
CYP2D6 inhibition - 0.9164 91.64%
CYP1A2 inhibition - 0.8812 88.12%
CYP2C8 inhibition + 0.6307 63.07%
CYP inhibitory promiscuity - 0.7161 71.61%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7879 78.79%
Carcinogenicity (trinary) Non-required 0.4894 48.94%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9381 93.81%
Skin irritation - 0.7149 71.49%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3889 38.89%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6646 66.46%
skin sensitisation - 0.8430 84.30%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5975 59.75%
Acute Oral Toxicity (c) III 0.5249 52.49%
Estrogen receptor binding + 0.7090 70.90%
Androgen receptor binding + 0.5933 59.33%
Thyroid receptor binding + 0.5146 51.46%
Glucocorticoid receptor binding + 0.6575 65.75%
Aromatase binding + 0.5728 57.28%
PPAR gamma + 0.6585 65.85%
Honey bee toxicity - 0.6302 63.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5348 53.48%
Fish aquatic toxicity + 0.9656 96.56%

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 97.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.22% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.19% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.73% 89.34%
CHEMBL2581 P07339 Cathepsin D 90.75% 98.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.61% 89.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.67% 96.77%
CHEMBL3776 Q14790 Caspase-8 87.36% 97.06%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.24% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.50% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 86.29% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 85.75% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.99% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.91% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.83% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.39% 96.47%
CHEMBL5028 O14672 ADAM10 84.26% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 83.58% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.14% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.12% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.12% 95.89%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.82% 97.86%
CHEMBL4208 P20618 Proteasome component C5 80.68% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.29% 94.45%

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.
There are no matching plants.

Cross-Links

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PubChem 162863162
LOTUS LTS0270513
wikiData Q104172434