6-[(E)-4-hydroxy-4-methylpent-2-enoyl]-4,6-dimethyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde

Details

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Internal ID 6bfc2216-cf04-4bf5-865f-3b118753ed6a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name 6-[(E)-4-hydroxy-4-methylpent-2-enoyl]-4,6-dimethyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILES (Canonical) CC1=CC=C(C(C1CC=C(C)C)(C)C(=O)C=CC(C)(C)O)C=O
SMILES (Isomeric) CC1=CC=C(C(C1CC=C(C)C)(C)C(=O)/C=C/C(C)(C)O)C=O
InChI InChI=1S/C20H28O3/c1-14(2)7-10-17-15(3)8-9-16(13-21)20(17,6)18(22)11-12-19(4,5)23/h7-9,11-13,17,23H,10H2,1-6H3/b12-11+
InChI Key YXSKMJPPIWBXCW-VAWYXSNFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O3
Molecular Weight 316.40 g/mol
Exact Mass 316.20384475 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.95
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(E)-4-hydroxy-4-methylpent-2-enoyl]-4,6-dimethyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 + 0.5449 54.49%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8546 85.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8715 87.15%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7456 74.56%
P-glycoprotein inhibitior - 0.7877 78.77%
P-glycoprotein substrate - 0.7348 73.48%
CYP3A4 substrate + 0.6018 60.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8955 89.55%
CYP3A4 inhibition - 0.7576 75.76%
CYP2C9 inhibition - 0.7335 73.35%
CYP2C19 inhibition - 0.8178 81.78%
CYP2D6 inhibition - 0.9062 90.62%
CYP1A2 inhibition - 0.9094 90.94%
CYP2C8 inhibition - 0.6319 63.19%
CYP inhibitory promiscuity - 0.6483 64.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5191 51.91%
Carcinogenicity (trinary) Non-required 0.6914 69.14%
Eye corrosion - 0.8473 84.73%
Eye irritation - 0.8968 89.68%
Skin irritation + 0.7859 78.59%
Skin corrosion - 0.8316 83.16%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4419 44.19%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation + 0.9150 91.50%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity + 0.5869 58.69%
Acute Oral Toxicity (c) III 0.6831 68.31%
Estrogen receptor binding + 0.7654 76.54%
Androgen receptor binding - 0.7214 72.14%
Thyroid receptor binding + 0.6215 62.15%
Glucocorticoid receptor binding + 0.6796 67.96%
Aromatase binding + 0.6810 68.10%
PPAR gamma + 0.7863 78.63%
Honey bee toxicity - 0.8597 85.97%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9677 96.77%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.38% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 89.58% 94.73%
CHEMBL2581 P07339 Cathepsin D 88.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.01% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 85.16% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.89% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.32% 94.45%

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.
Litsea cubeba
Piper cubeba

Cross-Links

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PubChem 102139552
NPASS NPC17380