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methyl (2S)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-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 90d914de-8de4-4dbb-b856-94eff1209db2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl (2S)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
SMILES (Canonical) CC1=C(C(CCC1)(C)C)CCC(=CCCC2(CCC(OO2)C(C)C(=O)OC)C)C
SMILES (Isomeric) CC1=C(C(CCC1)(C)C)CC/C(=C/CC[C@]2(CC[C@H](OO2)[C@H](C)C(=O)OC)C)/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/h10,20,22H,8-9,11-17H2,1-7H3/b18-10+/t20-,22-,25-/m0/s1
InChI Key KGRANTXTMXDAIF-RWNVOVBXSA-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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BDBM50626092

2D Structure

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2D Structure of methyl (2S)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-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 + 0.9644 96.44%
Caco-2 + 0.6459 64.59%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6967 69.67%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8161 81.61%
OATP1B3 inhibitior + 0.9025 90.25%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9123 91.23%
P-glycoprotein inhibitior + 0.6050 60.50%
P-glycoprotein substrate - 0.6243 62.43%
CYP3A4 substrate + 0.6912 69.12%
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 + 0.5000 50.00%
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 - 0.9065 90.65%
Skin irritation - 0.6685 66.85%
Skin corrosion - 0.9771 97.71%
Ames mutagenesis - 0.6564 65.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7181 71.81%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5679 56.79%
skin sensitisation - 0.7053 70.53%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.5701 57.01%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.6400 64.00%
Acute Oral Toxicity (c) III 0.4947 49.47%
Estrogen receptor binding - 0.5201 52.01%
Androgen receptor binding + 0.5679 56.79%
Thyroid receptor binding + 0.5620 56.20%
Glucocorticoid receptor binding + 0.5879 58.79%
Aromatase binding - 0.5663 56.63%
PPAR gamma + 0.5821 58.21%
Honey bee toxicity - 0.7645 76.45%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6500 65.00%
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 98.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.85% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.86% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.60% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.49% 92.62%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.15% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.42% 96.77%
CHEMBL2581 P07339 Cathepsin D 88.55% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.21% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.18% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.18% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.27% 97.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.14% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.14% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.89% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.85% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.72% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.50% 91.07%
CHEMBL1914 P06276 Butyrylcholinesterase 83.44% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.76% 95.89%
CHEMBL5028 O14672 ADAM10 81.82% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 81.37% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.14% 98.75%
CHEMBL230 P35354 Cyclooxygenase-2 80.77% 89.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.63% 99.23%

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 21634590
LOTUS LTS0184119
wikiData Q105140936