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3-[6-(5-Methoxy-5-oxopentan-2-yl)-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic 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 3c4dbb34-1533-4c3f-bbad-d6e91becc9b4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 3-[6-(5-methoxy-5-oxopentan-2-yl)-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40O6/c1-16(2)20-13-22-25-18(14-28(20,34-22)12-10-23(30)31)21(29)15-27(5)19(9-11-26(25,27)4)17(3)7-8-24(32)33-6/h17,19-20,22H,1,7-15H2,2-6H3,(H,30,31)
InChI Key OOXMSJIUFKXBFG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O6
Molecular Weight 472.60 g/mol
Exact Mass 472.28248899 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.26
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[6-(5-Methoxy-5-oxopentan-2-yl)-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9889 98.89%
Caco-2 - 0.5543 55.43%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7628 76.28%
OATP2B1 inhibitior - 0.7202 72.02%
OATP1B1 inhibitior + 0.8070 80.70%
OATP1B3 inhibitior + 0.8464 84.64%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6553 65.53%
BSEP inhibitior + 0.8709 87.09%
P-glycoprotein inhibitior + 0.6813 68.13%
P-glycoprotein substrate + 0.5741 57.41%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9049 90.49%
CYP3A4 inhibition - 0.5064 50.64%
CYP2C9 inhibition - 0.7801 78.01%
CYP2C19 inhibition - 0.8824 88.24%
CYP2D6 inhibition - 0.9465 94.65%
CYP1A2 inhibition - 0.7828 78.28%
CYP2C8 inhibition - 0.5783 57.83%
CYP inhibitory promiscuity - 0.9273 92.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6833 68.33%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.5280 52.80%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4369 43.69%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5681 56.81%
skin sensitisation - 0.8299 82.99%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.6248 62.48%
Acute Oral Toxicity (c) III 0.4352 43.52%
Estrogen receptor binding + 0.6241 62.41%
Androgen receptor binding + 0.7450 74.50%
Thyroid receptor binding + 0.5417 54.17%
Glucocorticoid receptor binding + 0.7992 79.92%
Aromatase binding + 0.7455 74.55%
PPAR gamma + 0.6491 64.91%
Honey bee toxicity - 0.6923 69.23%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9915 99.15%

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 98.60% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.52% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.32% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.16% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.97% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 91.86% 91.19%
CHEMBL237 P41145 Kappa opioid receptor 90.41% 98.10%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.12% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.10% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.25% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 86.51% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.48% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.36% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.58% 97.14%
CHEMBL5028 O14672 ADAM10 84.36% 97.50%
CHEMBL299 P17252 Protein kinase C alpha 83.60% 98.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.38% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.87% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.54% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.02% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.20% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.95% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.85% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.55% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.50% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.29% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.06% 95.89%

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 163053255
LOTUS LTS0226630
wikiData Q104193577