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methyl (2S)-2-[(3R,6S)-6-methyl-6-[(4S)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]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 2168bcfb-55b9-4fe7-b500-df8e3b5ccae3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl (2S)-2-[(3R,6S)-6-methyl-6-[(4S)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]dioxan-3-yl]propanoate
SMILES (Canonical) CC1=C(C(CCC1)(C)C)CCC(C)CCCC2(CCC(OO2)C(C)C(=O)OC)C
SMILES (Isomeric) CC1=C(C(CCC1)(C)C)CC[C@@H](C)CCC[C@]2(CC[C@@H](OO2)[C@H](C)C(=O)OC)C
InChI InChI=1S/C25H44O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h18,20,22H,8-17H2,1-7H3/t18-,20-,22+,25-/m0/s1
InChI Key GJIDDUBOWGAKMM-RFISHFFASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H44O4
Molecular Weight 408.60 g/mol
Exact Mass 408.32395988 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.78
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S)-2-[(3R,6S)-6-methyl-6-[(4S)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]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 + 0.9644 96.44%
Caco-2 + 0.5962 59.62%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6967 69.67%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8719 87.19%
OATP1B3 inhibitior + 0.9025 90.25%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7571 75.71%
P-glycoprotein inhibitior - 0.4723 47.23%
P-glycoprotein substrate - 0.5485 54.85%
CYP3A4 substrate + 0.6868 68.68%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8739 87.39%
CYP3A4 inhibition - 0.7938 79.38%
CYP2C9 inhibition - 0.7515 75.15%
CYP2C19 inhibition - 0.7214 72.14%
CYP2D6 inhibition - 0.9372 93.72%
CYP1A2 inhibition - 0.7489 74.89%
CYP2C8 inhibition - 0.6009 60.09%
CYP inhibitory promiscuity - 0.6725 67.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8128 81.28%
Carcinogenicity (trinary) Non-required 0.6457 64.57%
Eye corrosion - 0.9770 97.70%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.6685 66.85%
Skin corrosion - 0.9771 97.71%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7330 73.30%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6393 63.93%
skin sensitisation - 0.7053 70.53%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.5701 57.01%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.7407 74.07%
Acute Oral Toxicity (c) III 0.4947 49.47%
Estrogen receptor binding - 0.5787 57.87%
Androgen receptor binding + 0.5888 58.88%
Thyroid receptor binding + 0.5766 57.66%
Glucocorticoid receptor binding + 0.6080 60.80%
Aromatase binding - 0.6514 65.14%
PPAR gamma - 0.5226 52.26%
Honey bee toxicity - 0.8729 87.29%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9823 98.23%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.15% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.42% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.08% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 94.55% 89.63%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.53% 92.62%
CHEMBL2581 P07339 Cathepsin D 88.17% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.09% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.93% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.72% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.72% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.80% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.22% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.42% 95.56%
CHEMBL5028 O14672 ADAM10 83.95% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.07% 96.77%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.04% 95.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.82% 96.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.50% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.88% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.76% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.65% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.56% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.43% 95.89%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.79% 95.34%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.69% 91.07%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.48% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.02% 91.19%

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 162870376
LOTUS LTS0026806
wikiData Q105009412