Oplopenone

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	d561bbaf-93a2-4979-b724-406c73520717
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	1-[(1R,7R)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
SMILES (Canonical)	CC(C)C1CCC(=C)C2C1C(CC2)C(=O)C
SMILES (Isomeric)	CC(C)[C@H]1CCC(=C)C2C1[C@@H](CC2)C(=O)C
InChI	InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-7-8-14(11(4)16)15(12)13/h9,12-15H,3,5-8H2,1-2,4H3/t12-,13?,14+,15?/m1/s1
InChI Key	YKWVCZPTAAKDIY-JLVJUDLZSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₄O
Molecular Weight	220.35 g/mol
Exact Mass	220.182715385 g/mol
Topological Polar Surface Area (TPSA)	17.10 Å²
XlogP	3.50
Atomic LogP (AlogP)	3.84
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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.beta.-Oplopenone

.beta.-Dihydroagarofurane

YKWVCZPTAAKDIY-JLVJUDLZSA-N

Q67880041

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.7158	71.58%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4721	47.21%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9110	91.10%
OATP1B3 inhibitior	+	0.9084	90.84%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9197	91.97%
P-glycoprotein inhibitior	-	0.9273	92.73%
P-glycoprotein substrate	-	0.8768	87.68%
CYP3A4 substrate	-	0.5117	51.17%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.7529	75.29%
CYP3A4 inhibition	-	0.9401	94.01%
CYP2C9 inhibition	-	0.7582	75.82%
CYP2C19 inhibition	-	0.6337	63.37%
CYP2D6 inhibition	-	0.9388	93.88%
CYP1A2 inhibition	-	0.5463	54.63%
CYP2C8 inhibition	-	0.9306	93.06%
CYP inhibitory promiscuity	-	0.6445	64.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5777	57.77%
Eye corrosion	-	0.8037	80.37%
Eye irritation	+	0.9284	92.84%
Skin irritation	+	0.6644	66.44%
Skin corrosion	-	0.9840	98.40%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5521	55.21%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	+	0.8947	89.47%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5357	53.57%
Acute Oral Toxicity (c)	III	0.5199	51.99%
Estrogen receptor binding	-	0.7340	73.40%
Androgen receptor binding	+	0.5637	56.37%
Thyroid receptor binding	-	0.7293	72.93%
Glucocorticoid receptor binding	-	0.5811	58.11%
Aromatase binding	-	0.8836	88.36%
PPAR gamma	-	0.8757	87.57%
Honey bee toxicity	-	0.9122	91.22%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9889	98.89%

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	92.96%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.67%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.61%	91.19%
CHEMBL2581	P07339	Cathepsin D	87.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.95%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.06%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.96%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.74%	96.47%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.51%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.12%	100.00%

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.

Santolina chamaecyparissus