Chondrosterin C

Details

• Internal ID: 4204e4d7-bad3-43a1-9c0e-0b0dcab8f998
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (3R,3aS,7R,7aS)-7-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione
• InChI: InChI=1S/C15H20O3/c1-7-10(16)5-8-12(17)11-9(15(7,8)4)6-14(2,3)13(11)18/h7-8,12,17H,5-6H2,1-4H3/t7-,8+,12+,15+/m0/s1
• InChI Key: WSKPXCBLAKXKCH-OKTGPUIKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.6292	62.92%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7769	77.69%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.8765	87.65%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9160	91.60%
P-glycoprotein inhibitior	-	0.9150	91.50%
P-glycoprotein substrate	-	0.8416	84.16%
CYP3A4 substrate	+	0.5666	56.66%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.8788	87.88%
CYP2C9 inhibition	-	0.7957	79.57%
CYP2C19 inhibition	-	0.7948	79.48%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	-	0.7935	79.35%
CYP2C8 inhibition	-	0.9394	93.94%
CYP inhibitory promiscuity	-	0.9056	90.56%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4673	46.73%
Eye corrosion	-	0.9790	97.90%
Eye irritation	+	0.5629	56.29%
Skin irritation	+	0.5816	58.16%
Skin corrosion	-	0.9056	90.56%
Ames mutagenesis	-	0.5928	59.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5874	58.74%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5137	51.37%
skin sensitisation	+	0.4794	47.94%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.8037	80.37%
Acute Oral Toxicity (c)	II	0.4677	46.77%
Estrogen receptor binding	-	0.7135	71.35%
Androgen receptor binding	-	0.5519	55.19%
Thyroid receptor binding	-	0.5150	51.50%
Glucocorticoid receptor binding	-	0.7717	77.17%
Aromatase binding	-	0.7621	76.21%
PPAR gamma	-	0.6993	69.93%
Honey bee toxicity	-	0.7526	75.26%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9789	97.89%

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	94.32%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.54%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.69%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.58%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	88.27%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.92%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.71%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.16%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.90%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.46%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.22%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.08%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586332
• LOTUS: LTS0191292
• wikiData: Q77504319