Cheimonophyllon D

Details

• Internal ID: a47754c3-9a28-4534-96e3-ab930978d934
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-(3-hydroxy-6-methyl-4-oxohept-1-en-2-yl)-3-methylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)C(CC1)C(=C)C(C(=O)CC(C)C)O
• SMILES (Isomeric): CC1=CC(=O)C(CC1)C(=C)C(C(=O)CC(C)C)O
• InChI: InChI=1S/C15H22O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12,15,18H,4-7H2,1-3H3
• InChI Key: UMUOILKKFDBBJM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	-	0.6578	65.78%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8458	84.58%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9482	94.82%
P-glycoprotein inhibitior	-	0.9349	93.49%
P-glycoprotein substrate	-	0.7771	77.71%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	-	0.6889	68.89%
CYP2C9 inhibition	-	0.7856	78.56%
CYP2C19 inhibition	-	0.7984	79.84%
CYP2D6 inhibition	-	0.7962	79.62%
CYP1A2 inhibition	-	0.7783	77.83%
CYP2C8 inhibition	-	0.8931	89.31%
CYP inhibitory promiscuity	-	0.8740	87.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8261	82.61%
Carcinogenicity (trinary)	Non-required	0.6806	68.06%
Eye corrosion	-	0.9375	93.75%
Eye irritation	-	0.8798	87.98%
Skin irritation	+	0.5139	51.39%
Skin corrosion	-	0.8367	83.67%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7995	79.95%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6833	68.33%
skin sensitisation	+	0.6791	67.91%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7377	73.77%
Acute Oral Toxicity (c)	III	0.6170	61.70%
Estrogen receptor binding	-	0.5833	58.33%
Androgen receptor binding	+	0.7254	72.54%
Thyroid receptor binding	-	0.6447	64.47%
Glucocorticoid receptor binding	+	0.7837	78.37%
Aromatase binding	-	0.7698	76.98%
PPAR gamma	-	0.5171	51.71%
Honey bee toxicity	-	0.9378	93.78%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9717	97.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.01%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.51%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	95.62%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.32%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.80%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.56%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.59%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.00%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.60%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.39%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.21%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10083465
• LOTUS: LTS0046274
• wikiData: Q77518166