dinor-spiculoic acid A

Details

• Internal ID: d19f4298-cff4-442a-90c1-fd55df679c0a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (1R,3R,3aS,4S,5R,7aS)-4,5-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
• InChI: InChI=1S/C25H32O3/c1-6-24(14-13-19-11-9-8-10-12-19)15-16(3)20-17(4)22(26)18(5)21(20)25(24,7-2)23(27)28/h8-15,17-18,20-21H,6-7H2,1-5H3,(H,27,28)/b14-13+/t17-,18-,20-,21-,24-,25-/m1/s1
• InChI Key: IUHRGTBLTYEFAP-NVXQNEKZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₃
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.23514488 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.62
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• dinor-spiculoic acid A
• CHEMBL521108
• (1R,3R,3aS,4S,5R,7aS)-4,5-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.6726	67.26%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8241	82.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8129	81.29%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9115	91.15%
P-glycoprotein inhibitior	-	0.6146	61.46%
P-glycoprotein substrate	-	0.6818	68.18%
CYP3A4 substrate	+	0.5402	54.02%
CYP2C9 substrate	-	0.8170	81.70%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	-	0.5521	55.21%
CYP2C9 inhibition	-	0.5496	54.96%
CYP2C19 inhibition	-	0.6104	61.04%
CYP2D6 inhibition	-	0.9131	91.31%
CYP1A2 inhibition	-	0.7647	76.47%
CYP2C8 inhibition	+	0.4931	49.31%
CYP inhibitory promiscuity	+	0.6276	62.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8756	87.56%
Carcinogenicity (trinary)	Non-required	0.4739	47.39%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9455	94.55%
Skin irritation	-	0.5791	57.91%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8606	86.06%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5804	58.04%
skin sensitisation	+	0.4886	48.86%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5527	55.27%
Acute Oral Toxicity (c)	III	0.5371	53.71%
Estrogen receptor binding	+	0.6391	63.91%
Androgen receptor binding	+	0.6864	68.64%
Thyroid receptor binding	+	0.6098	60.98%
Glucocorticoid receptor binding	+	0.6500	65.00%
Aromatase binding	+	0.6999	69.99%
PPAR gamma	+	0.5193	51.93%
Honey bee toxicity	-	0.9363	93.63%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.73%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.20%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.38%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.12%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.53%	99.23%
CHEMBL5028	O14672	ADAM10	84.95%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.90%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.06%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11440405
• LOTUS: LTS0143857
• wikiData: Q105120564