Apodoa

Details

• Internal ID: 45663667-a09d-416d-a3f6-861d4dd8673c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid
• InChI: InChI=1S/C15H24O7/c1-4-15(3,7-5-6-9(2)13(19)20)22-14-12(18)11(17)10(16)8-21-14/h4,6,10-12,14,16-18H,1,5,7-8H2,2-3H3,(H,19,20)/b9-6+/t10-,11-,12+,14-,15+/m0/s1
• InChI Key: SUXYTSNUWGRMRJ-XTHZRIGOSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₇
• Molecular Weight: 316.35 g/mol
• Exact Mass: 316.15220310 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.20
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• 92751-87-6
• (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid
• Compound NP-009335
• 6alpha-Arabinosyloxy-2,6-dimethyl-2,7-octadienoic acid
• AKOS040739230
• NCGC00385332-01
• 2,7-Octadienoic acid, 6-(alpha-L-arabinopyranosyloxy)-2,6-dimethyl-, (S-(E))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5527	55.27%
Caco-2	-	0.6327	63.27%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8263	82.63%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8989	89.89%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8096	80.96%
BSEP inhibitior	-	0.6179	61.79%
P-glycoprotein inhibitior	-	0.9137	91.37%
P-glycoprotein substrate	-	0.8644	86.44%
CYP3A4 substrate	+	0.5865	58.65%
CYP2C9 substrate	+	0.6018	60.18%
CYP2D6 substrate	-	0.8970	89.70%
CYP3A4 inhibition	-	0.8421	84.21%
CYP2C9 inhibition	-	0.8122	81.22%
CYP2C19 inhibition	-	0.8168	81.68%
CYP2D6 inhibition	-	0.9217	92.17%
CYP1A2 inhibition	-	0.8355	83.55%
CYP2C8 inhibition	-	0.7295	72.95%
CYP inhibitory promiscuity	-	0.9367	93.67%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7042	70.42%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9705	97.05%
Skin irritation	-	0.6249	62.49%
Skin corrosion	-	0.9272	92.72%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6551	65.51%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6440	64.40%
skin sensitisation	-	0.7706	77.06%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8166	81.66%
Acute Oral Toxicity (c)	III	0.6268	62.68%
Estrogen receptor binding	+	0.5601	56.01%
Androgen receptor binding	-	0.6878	68.78%
Thyroid receptor binding	+	0.5520	55.20%
Glucocorticoid receptor binding	+	0.6716	67.16%
Aromatase binding	+	0.6771	67.71%
PPAR gamma	-	0.5355	53.55%
Honey bee toxicity	-	0.7630	76.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8533	85.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.93%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.31%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.51%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.24%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.29%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.28%	93.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.79%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	81.74%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.32%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.31%	89.34%

Plants that contains it

• Gymnocladus chinensis

Cross-Links

• PubChem: 6438552
• LOTUS: LTS0008424
• wikiData: Q105261658