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methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoate

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 2c0817f0-c84c-4917-9ef4-794e91b4a011
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoate
SMILES (Canonical) CC(C1CCC(OO1)(C)CCC=C(C)CCC(=O)C(C)(C)CCCC(=O)C)C(=O)OC
SMILES (Isomeric) C[C@H]([C@@H]1CC[C@@](OO1)(C)CC/C=C(\C)/CCC(=O)C(C)(C)CCCC(=O)C)C(=O)OC
InChI InChI=1S/C25H42O6/c1-18(12-13-22(27)24(4,5)15-9-11-19(2)26)10-8-16-25(6)17-14-21(30-31-25)20(3)23(28)29-7/h10,20-21H,8-9,11-17H2,1-7H3/b18-10+/t20-,21+,25-/m1/s1
InChI Key RLNZNXBQJCWOKE-KMKODAPDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H42O6
Molecular Weight 438.60 g/mol
Exact Mass 438.29813906 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.53
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9534 95.34%
Caco-2 - 0.5205 52.05%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7534 75.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8774 87.74%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9162 91.62%
P-glycoprotein inhibitior + 0.7057 70.57%
P-glycoprotein substrate + 0.5070 50.70%
CYP3A4 substrate + 0.6866 68.66%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.8698 86.98%
CYP3A4 inhibition - 0.7818 78.18%
CYP2C9 inhibition - 0.7594 75.94%
CYP2C19 inhibition - 0.7730 77.30%
CYP2D6 inhibition - 0.9283 92.83%
CYP1A2 inhibition - 0.7646 76.46%
CYP2C8 inhibition + 0.4723 47.23%
CYP inhibitory promiscuity - 0.8702 87.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7928 79.28%
Carcinogenicity (trinary) Non-required 0.6376 63.76%
Eye corrosion - 0.9541 95.41%
Eye irritation - 0.9066 90.66%
Skin irritation - 0.6663 66.63%
Skin corrosion - 0.9765 97.65%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6695 66.95%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6601 66.01%
skin sensitisation - 0.6839 68.39%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.6648 66.48%
Acute Oral Toxicity (c) III 0.4995 49.95%
Estrogen receptor binding + 0.6049 60.49%
Androgen receptor binding - 0.5525 55.25%
Thyroid receptor binding + 0.5908 59.08%
Glucocorticoid receptor binding + 0.6991 69.91%
Aromatase binding + 0.5588 55.88%
PPAR gamma - 0.4843 48.43%
Honey bee toxicity - 0.7688 76.88%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9618 96.18%

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 97.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.14% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.95% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.68% 96.77%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.86% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.63% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.73% 92.88%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.43% 89.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.24% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.96% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.38% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.37% 94.33%
CHEMBL2581 P07339 Cathepsin D 86.17% 98.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.09% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.24% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.06% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.76% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.10% 96.90%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.72% 89.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.50% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.31% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.30% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.77% 95.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.55% 97.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.23% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.82% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.79% 96.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.73% 85.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.43% 96.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 25243601
LOTUS LTS0248703
wikiData Q105240396