Cis-homojesterone

Details

• Internal ID: 651a5860-2d4f-435b-864b-e3f924d2f61a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1S,5S,6S)-5-hydroxy-4-(hydroxymethyl)-1-(3-methylbut-2-enyl)-3-[(1E,3E)-penta-1,3-dienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
• InChI: InChI=1S/C17H22O4/c1-4-5-6-7-12-13(10-18)14(19)16-17(21-16,15(12)20)9-8-11(2)3/h4-8,14,16,18-19H,9-10H2,1-3H3/b5-4+,7-6+/t14-,16-,17+/m0/s1
• InChI Key: SVKLXDWXEIAYRT-HNTJEFTGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9239	92.39%
Caco-2	+	0.7524	75.24%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6799	67.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8795	87.95%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7458	74.58%
P-glycoprotein inhibitior	-	0.9255	92.55%
P-glycoprotein substrate	-	0.7662	76.62%
CYP3A4 substrate	+	0.5363	53.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8408	84.08%
CYP3A4 inhibition	-	0.9288	92.88%
CYP2C9 inhibition	-	0.8362	83.62%
CYP2C19 inhibition	-	0.8496	84.96%
CYP2D6 inhibition	-	0.9101	91.01%
CYP1A2 inhibition	-	0.8573	85.73%
CYP2C8 inhibition	-	0.8375	83.75%
CYP inhibitory promiscuity	-	0.8176	81.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6752	67.52%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9281	92.81%
Skin irritation	-	0.6989	69.89%
Skin corrosion	-	0.9248	92.48%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6495	64.95%
Micronuclear	-	0.6941	69.41%
Hepatotoxicity	+	0.5771	57.71%
skin sensitisation	-	0.7001	70.01%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.8818	88.18%
Acute Oral Toxicity (c)	III	0.4608	46.08%
Estrogen receptor binding	-	0.5379	53.79%
Androgen receptor binding	-	0.6597	65.97%
Thyroid receptor binding	-	0.5652	56.52%
Glucocorticoid receptor binding	+	0.6002	60.02%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6717	67.17%
Honey bee toxicity	-	0.8240	82.40%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.6803	68.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.21%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.98%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.35%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.36%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.05%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.66%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132584765
• LOTUS: LTS0163708
• wikiData: Q77423771