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methyl (2S)-2-[(3R,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-4-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 ac181078-7934-4a9b-9afd-64a1959b5bdb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl (2S)-2-[(3R,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-4-enyl]dioxan-3-yl]propanoate
SMILES (Canonical) CC1=C(C(CCC1)(C)C)CC=C(C)CCCC2(CCC(OO2)C(C)C(=O)OC)C
SMILES (Isomeric) CC1=C(C(CCC1)(C)C)C/C=C(\C)/CCC[C@]2(CC[C@@H](OO2)[C@H](C)C(=O)OC)C
InChI InChI=1S/C25H42O4/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/h12,20,22H,8-11,13-17H2,1-7H3/b18-12+/t20-,22+,25-/m0/s1
InChI Key BMRAENRJXMJDHN-HJEJITPLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H42O4
Molecular Weight 406.60 g/mol
Exact Mass 406.30830982 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.70
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 8

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-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-4-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 + 0.9644 96.44%
Caco-2 + 0.6479 64.79%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6967 69.67%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8297 82.97%
OATP1B3 inhibitior + 0.9025 90.25%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9308 93.08%
P-glycoprotein inhibitior + 0.6107 61.07%
P-glycoprotein substrate - 0.5782 57.82%
CYP3A4 substrate + 0.6740 67.40%
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 + 0.5180 51.80%
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 - 0.9241 92.41%
Skin irritation - 0.6685 66.85%
Skin corrosion - 0.9771 97.71%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7199 71.99%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5328 53.28%
skin sensitisation - 0.7053 70.53%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity - 0.5701 57.01%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.7542 75.42%
Acute Oral Toxicity (c) III 0.4947 49.47%
Estrogen receptor binding - 0.5151 51.51%
Androgen receptor binding + 0.5980 59.80%
Thyroid receptor binding + 0.5964 59.64%
Glucocorticoid receptor binding + 0.6209 62.09%
Aromatase binding - 0.5293 52.93%
PPAR gamma - 0.4904 49.04%
Honey bee toxicity - 0.8165 81.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.79% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.63% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.64% 92.62%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.61% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.19% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.50% 94.33%
CHEMBL2581 P07339 Cathepsin D 87.64% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.42% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.70% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 86.23% 89.63%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.08% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.92% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.37% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 84.14% 91.19%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.70% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.50% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.27% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.99% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.76% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.64% 90.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.26% 96.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.08% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.02% 95.89%
CHEMBL5028 O14672 ADAM10 80.86% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.56% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 80.03% 94.73%

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 163103539
LOTUS LTS0144791
wikiData Q104938502