(2S)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol

Details

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Internal ID a7d245a7-f531-4581-8295-6c641df95ce5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (2S)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol
SMILES (Canonical) CC1=C(C(CCC1)(C)C)CCC(C)O
SMILES (Isomeric) CC1=C(C(CCC1)(C)C)CC[C@H](C)O
InChI InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3/t11-/m0/s1
InChI Key VSYLEWGIVLSDIY-NSHDSACASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H24O
Molecular Weight 196.33 g/mol
Exact Mass 196.182715385 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.67
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 + 0.8864 88.64%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4470 44.70%
OATP2B1 inhibitior - 0.8479 84.79%
OATP1B1 inhibitior + 0.8680 86.80%
OATP1B3 inhibitior + 0.9123 91.23%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7355 73.55%
P-glycoprotein inhibitior - 0.9579 95.79%
P-glycoprotein substrate - 0.9039 90.39%
CYP3A4 substrate - 0.5436 54.36%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.7214 72.14%
CYP3A4 inhibition - 0.8216 82.16%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.9064 90.64%
CYP2D6 inhibition - 0.9460 94.60%
CYP1A2 inhibition - 0.8537 85.37%
CYP2C8 inhibition - 0.9676 96.76%
CYP inhibitory promiscuity - 0.7604 76.04%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7528 75.28%
Carcinogenicity (trinary) Non-required 0.6414 64.14%
Eye corrosion - 0.9510 95.10%
Eye irritation + 0.9208 92.08%
Skin irritation + 0.5894 58.94%
Skin corrosion - 0.9825 98.25%
Ames mutagenesis - 0.7637 76.37%
Human Ether-a-go-go-Related Gene inhibition - 0.7443 74.43%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5678 56.78%
skin sensitisation + 0.9178 91.78%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.7341 73.41%
Acute Oral Toxicity (c) III 0.8643 86.43%
Estrogen receptor binding - 0.9536 95.36%
Androgen receptor binding - 0.6411 64.11%
Thyroid receptor binding - 0.6175 61.75%
Glucocorticoid receptor binding - 0.7687 76.87%
Aromatase binding - 0.9094 90.94%
PPAR gamma - 0.8459 84.59%
Honey bee toxicity - 0.9646 96.46%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity - 0.8100 81.00%
Fish aquatic toxicity + 0.9697 96.97%

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 94.91% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.43% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 93.91% 89.63%
CHEMBL2581 P07339 Cathepsin D 92.49% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.37% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.47% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 83.33% 94.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.15% 98.75%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.75% 95.34%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.32% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.20% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.05% 90.71%

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.
Chaenomeles sinensis

Cross-Links

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PubChem 71553170
NPASS NPC99009