Chondrosterin L

Details

• Internal ID: da2d3c5b-9f57-42a3-8142-b520d71b7a5e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (2S,3aR,7aR)-2,7a-dihydroxy-3a,5,5-trimethyl-3-methylidene-1,2,4,7-tetrahydrocyclopenta[a]pentalen-6-one
• InChI: InChI=1S/C15H20O3/c1-8-11(16)7-15(18)5-9-10(14(8,15)4)6-13(2,3)12(9)17/h11,16,18H,1,5-7H2,2-4H3/t11-,14-,15+/m0/s1
• InChI Key: PWVGNCHWQVNTRM-TUKIKUTGSA-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): 57.50 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.6689	66.89%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5040	50.40%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8994	89.94%
OATP1B3 inhibitior	+	0.9063	90.63%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8086	80.86%
P-glycoprotein inhibitior	-	0.9400	94.00%
P-glycoprotein substrate	-	0.8748	87.48%
CYP3A4 substrate	+	0.5528	55.28%
CYP2C9 substrate	-	0.7778	77.78%
CYP2D6 substrate	-	0.8554	85.54%
CYP3A4 inhibition	-	0.7938	79.38%
CYP2C9 inhibition	-	0.8224	82.24%
CYP2C19 inhibition	-	0.8082	80.82%
CYP2D6 inhibition	-	0.9407	94.07%
CYP1A2 inhibition	-	0.7608	76.08%
CYP2C8 inhibition	-	0.9471	94.71%
CYP inhibitory promiscuity	-	0.8387	83.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5350	53.50%
Eye corrosion	-	0.9824	98.24%
Eye irritation	+	0.5437	54.37%
Skin irritation	+	0.5651	56.51%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	-	0.5870	58.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7302	73.02%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.5907	59.07%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.7672	76.72%
Acute Oral Toxicity (c)	I	0.4929	49.29%
Estrogen receptor binding	-	0.5583	55.83%
Androgen receptor binding	-	0.6146	61.46%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4818	48.18%
Aromatase binding	-	0.6152	61.52%
PPAR gamma	-	0.5893	58.93%
Honey bee toxicity	-	0.8148	81.48%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9878	98.78%

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	92.58%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.94%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.38%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.80%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.26%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.16%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.94%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590392
• LOTUS: LTS0029416
• wikiData: Q105216017