Chlorostereone

Details

• Internal ID: 850606e0-2b9d-4d79-a36c-368b00513c53
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid
• InChI: InChI=1S/C15H17ClO3/c1-7-12(17)11(16)9-4-8-5-14(2,13(18)19)6-10(8)15(7,9)3/h8,10H,1,4-6H2,2-3H3,(H,18,19)/t8-,10+,14-,15+/m0/s1
• InChI Key: KUFNUUMXIJNLKX-LLQQRXHISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇ClO₃
• Molecular Weight: 280.74 g/mol
• Exact Mass: 280.0866221 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• KUFNUUMXIJNLKX-LLQQRXHISA-
• InChI=1/C15H17ClO3/c1-7-12(17)11(16)9-4-8-5-14(2,13(18)19)6-10(8)15(7,9)3/h8,10H,1,4-6H2,2-3H3,(H,18,19)/t8-,10+,14-,15+/m0/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.6972	69.72%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7415	74.15%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.9005	90.05%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9070	90.70%
P-glycoprotein inhibitior	-	0.9508	95.08%
P-glycoprotein substrate	-	0.7795	77.95%
CYP3A4 substrate	+	0.5856	58.56%
CYP2C9 substrate	-	0.7739	77.39%
CYP2D6 substrate	-	0.9119	91.19%
CYP3A4 inhibition	-	0.8267	82.67%
CYP2C9 inhibition	-	0.7903	79.03%
CYP2C19 inhibition	-	0.8857	88.57%
CYP2D6 inhibition	-	0.9128	91.28%
CYP1A2 inhibition	-	0.8325	83.25%
CYP2C8 inhibition	-	0.8708	87.08%
CYP inhibitory promiscuity	-	0.9637	96.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7877	78.77%
Carcinogenicity (trinary)	Non-required	0.4780	47.80%
Eye corrosion	-	0.9709	97.09%
Eye irritation	-	0.7513	75.13%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8881	88.81%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5905	59.05%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	+	0.5551	55.51%
skin sensitisation	-	0.5573	55.73%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7567	75.67%
Acute Oral Toxicity (c)	III	0.5610	56.10%
Estrogen receptor binding	+	0.6339	63.39%
Androgen receptor binding	-	0.5498	54.98%
Thyroid receptor binding	+	0.6101	61.01%
Glucocorticoid receptor binding	+	0.6729	67.29%
Aromatase binding	-	0.6779	67.79%
PPAR gamma	+	0.5171	51.71%
Honey bee toxicity	-	0.8762	87.62%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.15%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.54%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.64%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.49%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.88%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.80%	97.25%
CHEMBL217	P14416	Dopamine D2 receptor	87.71%	95.62%
CHEMBL340	P08684	Cytochrome P450 3A4	84.75%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46217882
• LOTUS: LTS0261692
• wikiData: Q105146118