CID 139587243

Details

• Internal ID: 58d32264-d3cc-4d4b-899f-616308ece53a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: 1-(1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl)oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid
• InChI: InChI=1S/C30H33ClO6/c1-13-22(32)21(31)17-7-15-10-28(4,12-20(15)29(13,17)5)26(36)37-24-18-8-16-9-27(3,25(34)35)11-19(16)30(18,6)14(2)23(24)33/h15-16,19-20H,1-2,7-12H2,3-6H3,(H,34,35)
• InChI Key: UTPAWELXXKUSFE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₃ClO₆
• Molecular Weight: 525.00 g/mol
• Exact Mass: 524.1965665 g/mol
• Topological Polar Surface Area (TPSA): 97.70 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.52
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	-	0.7696	76.96%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7486	74.86%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8993	89.93%
OATP1B3 inhibitior	+	0.8367	83.67%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5352	53.52%
P-glycoprotein inhibitior	+	0.6187	61.87%
P-glycoprotein substrate	-	0.6364	63.64%
CYP3A4 substrate	+	0.6494	64.94%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.9072	90.72%
CYP3A4 inhibition	-	0.6416	64.16%
CYP2C9 inhibition	-	0.7741	77.41%
CYP2C19 inhibition	-	0.8653	86.53%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.7863	78.63%
CYP2C8 inhibition	-	0.6350	63.50%
CYP inhibitory promiscuity	-	0.9652	96.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8465	84.65%
Carcinogenicity (trinary)	Non-required	0.5059	50.59%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.8926	89.26%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9259	92.59%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6444	64.44%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	+	0.5943	59.43%
skin sensitisation	-	0.6826	68.26%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7764	77.64%
Acute Oral Toxicity (c)	III	0.5485	54.85%
Estrogen receptor binding	+	0.7459	74.59%
Androgen receptor binding	+	0.7012	70.12%
Thyroid receptor binding	+	0.6400	64.00%
Glucocorticoid receptor binding	+	0.7327	73.27%
Aromatase binding	+	0.7426	74.26%
PPAR gamma	+	0.5890	58.90%
Honey bee toxicity	-	0.7248	72.48%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5450	54.50%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.43%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.53%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.32%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.61%	97.25%
CHEMBL217	P14416	Dopamine D2 receptor	88.49%	95.62%
CHEMBL221	P23219	Cyclooxygenase-1	87.60%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.74%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.00%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.54%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.93%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.44%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587243
• LOTUS: LTS0078561
• wikiData: Q77560954