2-(2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetic acid

Details

• Internal ID: 585d91f8-b9b5-4936-9ec8-4e9287701735
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives
• IUPAC Name: 2-(2',4,7,8a-tetramethyl-5-oxospiro[2,3-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetic acid
• InChI: InChI=1S/C19H26O4/c1-12-6-5-7-18(4)16(12)14(20)10-13(2)19(18)9-8-17(3,23-19)11-15(21)22/h10H,5-9,11H2,1-4H3,(H,21,22)
• InChI Key: XCJZURYTBYWKBH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.8462	84.62%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7085	70.85%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8162	81.62%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5229	52.29%
BSEP inhibitior	-	0.5154	51.54%
P-glycoprotein inhibitior	-	0.8226	82.26%
P-glycoprotein substrate	-	0.8781	87.81%
CYP3A4 substrate	+	0.5558	55.58%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.9022	90.22%
CYP3A4 inhibition	-	0.5835	58.35%
CYP2C9 inhibition	-	0.8819	88.19%
CYP2C19 inhibition	-	0.9123	91.23%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.7397	73.97%
CYP2C8 inhibition	-	0.7948	79.48%
CYP inhibitory promiscuity	-	0.9210	92.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5088	50.88%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.6416	64.16%
Skin irritation	+	0.6927	69.27%
Skin corrosion	-	0.9065	90.65%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3760	37.60%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.8298	82.98%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6875	68.75%
Acute Oral Toxicity (c)	III	0.5943	59.43%
Estrogen receptor binding	+	0.7700	77.00%
Androgen receptor binding	+	0.6715	67.15%
Thyroid receptor binding	+	0.6193	61.93%
Glucocorticoid receptor binding	+	0.6211	62.11%
Aromatase binding	+	0.7089	70.89%
PPAR gamma	+	0.6976	69.76%
Honey bee toxicity	-	0.9660	96.60%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9877	98.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.93%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.99%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	91.50%	89.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.60%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.11%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.81%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.55%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.93%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.61%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.94%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.10%	94.45%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 85281969
• LOTUS: LTS0221023
• wikiData: Q105325194