Chondrosterin I

Details

• Internal ID: 4789071f-b483-4a0d-8c98-2024a2e2fe1e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid
• SMILES (Canonical): CC1(CC2C(C1)C(=O)C3(C2=C(CC3)C(=O)O)C)C
• SMILES (Isomeric): C[C@]12CCC(=C1[C@@H]3CC(C[C@@H]3C2=O)(C)C)C(=O)O
• InChI: InChI=1S/C15H20O3/c1-14(2)6-9-10(7-14)12(16)15(3)5-4-8(11(9)15)13(17)18/h9-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+,15+/m1/s1
• InChI Key: APVSRGRSDSBWMN-FTGAXOIBSA-N
• Popularity: 1 reference 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: 2.00
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.7402	74.02%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8426	84.26%
OATP2B1 inhibitior	-	0.8450	84.50%
OATP1B1 inhibitior	+	0.9054	90.54%
OATP1B3 inhibitior	+	0.8246	82.46%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8264	82.64%
P-glycoprotein inhibitior	-	0.9512	95.12%
P-glycoprotein substrate	-	0.9426	94.26%
CYP3A4 substrate	-	0.5304	53.04%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.8785	87.85%
CYP2C9 inhibition	-	0.7214	72.14%
CYP2C19 inhibition	-	0.8128	81.28%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.6311	63.11%
CYP2C8 inhibition	-	0.9233	92.33%
CYP inhibitory promiscuity	-	0.9210	92.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5756	57.56%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.7458	74.58%
Skin irritation	+	0.6510	65.10%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8000	80.00%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5199	51.99%
skin sensitisation	+	0.5795	57.95%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6262	62.62%
Acute Oral Toxicity (c)	III	0.5546	55.46%
Estrogen receptor binding	-	0.7595	75.95%
Androgen receptor binding	+	0.5805	58.05%
Thyroid receptor binding	-	0.5911	59.11%
Glucocorticoid receptor binding	+	0.5494	54.94%
Aromatase binding	-	0.7767	77.67%
PPAR gamma	-	0.5358	53.58%
Honey bee toxicity	-	0.9260	92.60%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9971	99.71%

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	93.41%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.23%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.54%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.36%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.68%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	87.50%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.45%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.29%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.66%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.59%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.09%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586643
• LOTUS: LTS0235330
• wikiData: Q77511018