(2S)-2-[2-[4-hydroxy-2-(hydroxymethyl)-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one

Details

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Internal ID 151befa8-b6bf-42e0-bd33-92c40c77594b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name (2S)-2-[2-[4-hydroxy-2-(hydroxymethyl)-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one
SMILES (Canonical) CC(C)C1=C(C=C(C(=C1)CCC2C(=O)CCCC2(C)C)CO)O
SMILES (Isomeric) CC(C)C1=C(C=C(C(=C1)CC[C@@H]2C(=O)CCCC2(C)C)CO)O
InChI InChI=1S/C20H30O3/c1-13(2)16-10-14(15(12-21)11-19(16)23)7-8-17-18(22)6-5-9-20(17,3)4/h10-11,13,17,21,23H,5-9,12H2,1-4H3/t17-/m1/s1
InChI Key KZHJIAYWXIXBNX-QGZVFWFLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O3
Molecular Weight 318.40 g/mol
Exact Mass 318.21949481 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[2-[4-hydroxy-2-(hydroxymethyl)-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9952 99.52%
Caco-2 + 0.8235 82.35%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.9534 95.34%
OATP2B1 inhibitior - 0.8628 86.28%
OATP1B1 inhibitior + 0.8773 87.73%
OATP1B3 inhibitior + 0.8695 86.95%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7760 77.60%
P-glycoprotein inhibitior - 0.8010 80.10%
P-glycoprotein substrate - 0.7865 78.65%
CYP3A4 substrate + 0.6091 60.91%
CYP2C9 substrate - 0.5781 57.81%
CYP2D6 substrate - 0.7550 75.50%
CYP3A4 inhibition + 0.6150 61.50%
CYP2C9 inhibition - 0.5677 56.77%
CYP2C19 inhibition - 0.7465 74.65%
CYP2D6 inhibition - 0.8721 87.21%
CYP1A2 inhibition + 0.6566 65.66%
CYP2C8 inhibition - 0.7543 75.43%
CYP inhibitory promiscuity - 0.6678 66.78%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7623 76.23%
Carcinogenicity (trinary) Non-required 0.6915 69.15%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8879 88.79%
Skin irritation - 0.7936 79.36%
Skin corrosion - 0.9844 98.44%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6994 69.94%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.6072 60.72%
skin sensitisation - 0.7542 75.42%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7881 78.81%
Acute Oral Toxicity (c) III 0.6489 64.89%
Estrogen receptor binding + 0.8764 87.64%
Androgen receptor binding - 0.5715 57.15%
Thyroid receptor binding + 0.8020 80.20%
Glucocorticoid receptor binding + 0.8435 84.35%
Aromatase binding + 0.6154 61.54%
PPAR gamma + 0.7545 75.45%
Honey bee toxicity - 0.8564 85.64%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.9910 99.10%

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 99.56% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.01% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.02% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 96.50% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.56% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.13% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.90% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.55% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.49% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.77% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.99% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.17% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.03% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.95% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.25% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 80.25% 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.
Chamaecyparis formosensis

Cross-Links

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PubChem 101685145
LOTUS LTS0220421
wikiData Q105148144