Cheimonophyllon B

Details

• Internal ID: 534e4eca-b3b3-4416-bce6-0597ca730073
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-methyl-6-(6-methyl-4-oxohept-1-en-2-yl)cyclohex-2-en-1-one
• InChI: InChI=1S/C15H22O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h8,10,14H,4-7,9H2,1-3H3
• InChI Key: WNGWJVAIJTYKCV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.6174	61.74%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7543	75.43%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9161	91.61%
OATP1B3 inhibitior	+	0.8418	84.18%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8707	87.07%
P-glycoprotein inhibitior	-	0.9408	94.08%
P-glycoprotein substrate	-	0.7610	76.10%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.8241	82.41%
CYP2C9 inhibition	-	0.8293	82.93%
CYP2C19 inhibition	-	0.7163	71.63%
CYP2D6 inhibition	-	0.9145	91.45%
CYP1A2 inhibition	-	0.6626	66.26%
CYP2C8 inhibition	-	0.9358	93.58%
CYP inhibitory promiscuity	-	0.8269	82.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6203	62.03%
Eye corrosion	-	0.9011	90.11%
Eye irritation	-	0.5873	58.73%
Skin irritation	+	0.5700	57.00%
Skin corrosion	-	0.9722	97.22%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7196	71.96%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7033	70.33%
skin sensitisation	+	0.8185	81.85%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6164	61.64%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4647	46.47%
Acute Oral Toxicity (c)	III	0.5491	54.91%
Estrogen receptor binding	-	0.8014	80.14%
Androgen receptor binding	+	0.6795	67.95%
Thyroid receptor binding	-	0.7426	74.26%
Glucocorticoid receptor binding	+	0.5478	54.78%
Aromatase binding	-	0.8253	82.53%
PPAR gamma	-	0.5387	53.87%
Honey bee toxicity	-	0.9408	94.08%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9926	99.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.46%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.83%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.63%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.06%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.59%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.96%	94.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.26%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.96%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.76%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9991635
• LOTUS: LTS0058983
• wikiData: Q77572571