Acortatarin A

Details

• Internal ID: 8bbe00db-2033-4ba2-b33a-62b9736cb58a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (3R,4'S,5'R)-4'-hydroxy-5'-(hydroxymethyl)spiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxolane]-6-carbaldehyde
• InChI: InChI=1S/C12H15NO5/c14-4-8-1-2-9-6-17-12(7-13(8)9)3-10(16)11(5-15)18-12/h1-2,4,10-11,15-16H,3,5-7H2/t10-,11+,12+/m0/s1
• InChI Key: XTXCPGDPIWDLPP-QJPTWQEYSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅NO₅
• Molecular Weight: 253.25 g/mol
• Exact Mass: 253.09502258 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.33
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7406	74.06%
Caco-2	-	0.6708	67.08%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.3767	37.67%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8770	87.70%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8022	80.22%
P-glycoprotein inhibitior	-	0.9452	94.52%
P-glycoprotein substrate	-	0.7990	79.90%
CYP3A4 substrate	+	0.5334	53.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8190	81.90%
CYP3A4 inhibition	-	0.9848	98.48%
CYP2C9 inhibition	-	0.9369	93.69%
CYP2C19 inhibition	-	0.9404	94.04%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.8062	80.62%
CYP2C8 inhibition	-	0.8847	88.47%
CYP inhibitory promiscuity	-	0.9095	90.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6064	60.64%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.7018	70.18%
Skin irritation	-	0.7714	77.14%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4848	48.48%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8603	86.03%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5362	53.62%
Estrogen receptor binding	+	0.7214	72.14%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6969	69.69%
Glucocorticoid receptor binding	-	0.4911	49.11%
Aromatase binding	-	0.6342	63.42%
PPAR gamma	+	0.6137	61.37%
Honey bee toxicity	-	0.7947	79.47%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.8468	84.68%

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	97.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.20%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.79%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.71%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.69%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.60%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.57%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46849639
• LOTUS: LTS0147468
• wikiData: Q105341987