1-[1-[2-(2-Hydroxy-6-methylphenyl)-2-oxoethyl]-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-yl]-3-methylbutan-1-one

Details

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Internal ID 2ae38528-f6f1-4967-987e-d286bbb5807e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 1-[1-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-yl]-3-methylbutan-1-one
SMILES (Canonical) CC1CCC2C1C(OC(=C2C)C(=O)CC(C)C)CC(=O)C3=C(C=CC=C3O)C
SMILES (Isomeric) CC1CCC2C1C(OC(=C2C)C(=O)CC(C)C)CC(=O)C3=C(C=CC=C3O)C
InChI InChI=1S/C24H32O4/c1-13(2)11-20(27)24-16(5)17-10-9-15(4)22(17)21(28-24)12-19(26)23-14(3)7-6-8-18(23)25/h6-8,13,15,17,21-22,25H,9-12H2,1-5H3
InChI Key MNVFRLHRNDUNBN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H32O4
Molecular Weight 384.50 g/mol
Exact Mass 384.23005950 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.22
H-Bond Acceptor 4
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 1-[1-[2-(2-Hydroxy-6-methylphenyl)-2-oxoethyl]-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-yl]-3-methylbutan-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 + 0.9825 98.25%
Caco-2 + 0.8571 85.71%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7708 77.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6736 67.36%
P-glycoprotein inhibitior + 0.6729 67.29%
P-glycoprotein substrate + 0.5873 58.73%
CYP3A4 substrate + 0.5790 57.90%
CYP2C9 substrate + 0.5799 57.99%
CYP2D6 substrate - 0.8388 83.88%
CYP3A4 inhibition - 0.8595 85.95%
CYP2C9 inhibition + 0.5447 54.47%
CYP2C19 inhibition + 0.5619 56.19%
CYP2D6 inhibition - 0.8346 83.46%
CYP1A2 inhibition + 0.8394 83.94%
CYP2C8 inhibition + 0.5445 54.45%
CYP inhibitory promiscuity - 0.5865 58.65%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7112 71.12%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8441 84.41%
Skin irritation - 0.6438 64.38%
Skin corrosion - 0.9112 91.12%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6617 66.17%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5801 58.01%
skin sensitisation - 0.7312 73.12%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7364 73.64%
Acute Oral Toxicity (c) III 0.4267 42.67%
Estrogen receptor binding + 0.6686 66.86%
Androgen receptor binding + 0.6372 63.72%
Thyroid receptor binding - 0.4923 49.23%
Glucocorticoid receptor binding + 0.5675 56.75%
Aromatase binding - 0.6171 61.71%
PPAR gamma + 0.7094 70.94%
Honey bee toxicity - 0.9349 93.49%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9903 99.03%

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
CHEMBL2581 P07339 Cathepsin D 97.15% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.52% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.48% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.73% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.00% 94.80%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.04% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.31% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 84.94% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.03% 89.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.37% 83.10%
CHEMBL5028 O14672 ADAM10 82.91% 97.50%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.94% 93.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.11% 99.23%

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.
Aphyllocladus denticulatus
Lycoseris triplinervia

Cross-Links

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PubChem 14134085
LOTUS LTS0006590
wikiData Q105168613