Chondrosterin J

Details

• Internal ID: 63ec0a41-d671-40da-a588-7079377be102
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (3bR,6aS,7S,7aS)-7-hydroxy-5,5,7a-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3-carboxylic acid
• InChI: InChI=1S/C15H22O3/c1-14(2)6-9-10(7-14)12(16)15(3)5-4-8(11(9)15)13(17)18/h9-10,12,16H,4-7H2,1-3H3,(H,17,18)/t9-,10+,12+,15+/m1/s1
• InChI Key: MRCMXACVBWPPKX-YOLKCXPHSA-N
• Popularity: 2 references 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): 57.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (3bR,6aS,7S,7aS)-7-hydroxy-5,5,7a-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta(a)pentalene-3-carboxylic acid
• (3bR,6aS,7S,7aS)-7-hydroxy-5,5,7a-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3-carboxylic acid
• RefChem:125794
• CHEBI:211769

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.6414	64.14%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7943	79.43%
OATP2B1 inhibitior	-	0.8463	84.63%
OATP1B1 inhibitior	+	0.8900	89.00%
OATP1B3 inhibitior	+	0.8814	88.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7681	76.81%
P-glycoprotein inhibitior	-	0.9390	93.90%
P-glycoprotein substrate	-	0.9281	92.81%
CYP3A4 substrate	+	0.5087	50.87%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	-	0.9050	90.50%
CYP3A4 inhibition	-	0.8699	86.99%
CYP2C9 inhibition	-	0.7599	75.99%
CYP2C19 inhibition	-	0.8382	83.82%
CYP2D6 inhibition	-	0.9276	92.76%
CYP1A2 inhibition	-	0.5997	59.97%
CYP2C8 inhibition	-	0.8284	82.84%
CYP inhibitory promiscuity	-	0.8378	83.78%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5651	56.51%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.7234	72.34%
Skin irritation	+	0.6402	64.02%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7950	79.50%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.5890	58.90%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5923	59.23%
Acute Oral Toxicity (c)	III	0.5860	58.60%
Estrogen receptor binding	-	0.6686	66.86%
Androgen receptor binding	+	0.5336	53.36%
Thyroid receptor binding	-	0.5478	54.78%
Glucocorticoid receptor binding	-	0.5053	50.53%
Aromatase binding	-	0.7156	71.56%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8894	88.94%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.34%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.41%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.83%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.99%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.94%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.19%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.87%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.38%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.12%	96.38%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.14%	94.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.06%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74762982
• LOTUS: LTS0048665
• wikiData: Q77521425