OxyphyllaneneA

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	657a1f85-2424-4e5e-87f3-aaaeeb86af3f
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name	(4aS,8aR)-4a,8-dimethyl-3,4,5,8a-tetrahydro-1H-naphthalene-2,6-dione
SMILES (Canonical)	CC1=CC(=O)CC2(C1CC(=O)CC2)C
SMILES (Isomeric)	CC1=CC(=O)C[C@]2([C@H]1CC(=O)CC2)C
InChI	InChI=1S/C12H16O2/c1-8-5-10(14)7-12(2)4-3-9(13)6-11(8)12/h5,11H,3-4,6-7H2,1-2H3/t11-,12-/m0/s1
InChI Key	UCCYFCZZQRJAPO-RYUDHWBXSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₁₆O₂
Molecular Weight	192.25 g/mol
Exact Mass	192.115029749 g/mol
Topological Polar Surface Area (TPSA)	34.10 Å²
XlogP	0.70
Atomic LogP (AlogP)	2.28
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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There are no found synonyms.

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	+	1.0000	100.00%
Caco-2	+	0.9155	91.55%
Blood Brain Barrier	+	0.8580	85.80%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6534	65.34%
OATP2B1 inhibitior	-	0.8428	84.28%
OATP1B1 inhibitior	+	0.9263	92.63%
OATP1B3 inhibitior	+	0.9778	97.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.8609	86.09%
P-glycoprotein inhibitior	-	0.9704	97.04%
P-glycoprotein substrate	-	0.8934	89.34%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.7350	73.50%
CYP2C9 inhibition	-	0.8840	88.40%
CYP2C19 inhibition	-	0.7849	78.49%
CYP2D6 inhibition	-	0.9269	92.69%
CYP1A2 inhibition	-	0.8717	87.17%
CYP2C8 inhibition	-	0.9743	97.43%
CYP inhibitory promiscuity	-	0.8619	86.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4744	47.44%
Eye corrosion	-	0.9783	97.83%
Eye irritation	+	0.7299	72.99%
Skin irritation	-	0.5262	52.62%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	-	0.7670	76.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4557	45.57%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.7302	73.02%
skin sensitisation	+	0.7646	76.46%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6542	65.42%
Acute Oral Toxicity (c)	III	0.8277	82.77%
Estrogen receptor binding	-	0.9583	95.83%
Androgen receptor binding	-	0.6130	61.30%
Thyroid receptor binding	-	0.8424	84.24%
Glucocorticoid receptor binding	-	0.8409	84.09%
Aromatase binding	-	0.8736	87.36%
PPAR gamma	-	0.7290	72.90%
Honey bee toxicity	-	0.9081	90.81%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9806	98.06%

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.76%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.36%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.61%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.23%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.79%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.03%	97.25%
CHEMBL1871	P10275	Androgen Receptor	83.53%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.26%	99.23%
CHEMBL2581	P07339	Cathepsin D	80.48%	98.95%

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.

Aconitum contortum

Ageratum houstonianum

Cymopterus terebinthinus