Chondrosterin D

Details

• Internal ID: 41715928-38a2-4d9e-bc84-e73b668d6b83
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (3R,3aR,7aS)-3,3a,5,5-tetramethyl-1,3,4,7a-tetrahydrocyclopenta[b]pentalene-2,6,7-trione
• InChI: InChI=1S/C15H18O3/c1-7-10(16)5-8-12(17)11-9(15(7,8)4)6-14(2,3)13(11)18/h7-8H,5-6H2,1-4H3/t7-,8+,15+/m0/s1
• InChI Key: SWDVSGDRGHLMOB-HQMDJKHHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.6627	66.27%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6585	65.85%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.8747	87.47%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8232	82.32%
P-glycoprotein inhibitior	-	0.9058	90.58%
P-glycoprotein substrate	-	0.8180	81.80%
CYP3A4 substrate	+	0.5312	53.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.8964	89.64%
CYP2C9 inhibition	-	0.7964	79.64%
CYP2C19 inhibition	-	0.8058	80.58%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	-	0.8212	82.12%
CYP2C8 inhibition	-	0.9555	95.55%
CYP inhibitory promiscuity	-	0.8945	89.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Warning	0.4645	46.45%
Eye corrosion	-	0.9639	96.39%
Eye irritation	+	0.5238	52.38%
Skin irritation	+	0.5761	57.61%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	-	0.6728	67.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5796	57.96%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.6963	69.63%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.7564	75.64%
Acute Oral Toxicity (c)	II	0.4328	43.28%
Estrogen receptor binding	-	0.5199	51.99%
Androgen receptor binding	+	0.6017	60.17%
Thyroid receptor binding	-	0.4920	49.20%
Glucocorticoid receptor binding	-	0.7193	71.93%
Aromatase binding	-	0.7371	73.71%
PPAR gamma	-	0.5581	55.81%
Honey bee toxicity	-	0.8245	82.45%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9727	97.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.42%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.35%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	88.72%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.18%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.98%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.80%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	86.18%	98.03%
CHEMBL1937	Q92769	Histone deacetylase 2	80.80%	94.75%
CHEMBL3045	P05771	Protein kinase C beta	80.69%	97.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587605
• LOTUS: LTS0211964
• wikiData: Q77570128