Aruncide C

Details

• Internal ID: e6bc8219-13c9-4ae0-926c-251da4e07460
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1S,2R,4R,5S)-4-(2-methylprop-1-enyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxabicyclo[3.2.0]heptan-7-one
• InChI: InChI=1S/C16H24O9/c1-6(2)3-7-14-10(15(21)25-14)9(23-7)5-22-16-13(20)12(19)11(18)8(4-17)24-16/h3,7-14,16-20H,4-5H2,1-2H3/t7-,8-,9+,10+,11-,12+,13-,14-,16-/m1/s1
• InChI Key: SYRQWOHSFOHYCI-RDRHTQILSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₉
• Molecular Weight: 360.36 g/mol
• Exact Mass: 360.14203234 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.92
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• CHEMBL1778416

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5858	58.58%
Caco-2	-	0.8408	84.08%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7664	76.64%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8722	87.22%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5475	54.75%
P-glycoprotein inhibitior	-	0.8473	84.73%
P-glycoprotein substrate	-	0.8841	88.41%
CYP3A4 substrate	+	0.5394	53.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.9429	94.29%
CYP2C9 inhibition	-	0.8483	84.83%
CYP2C19 inhibition	-	0.7998	79.98%
CYP2D6 inhibition	-	0.8909	89.09%
CYP1A2 inhibition	-	0.8513	85.13%
CYP2C8 inhibition	-	0.9017	90.17%
CYP inhibitory promiscuity	-	0.8386	83.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6348	63.48%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9601	96.01%
Skin irritation	-	0.7901	79.01%
Skin corrosion	-	0.9374	93.74%
Ames mutagenesis	-	0.5791	57.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.7596	75.96%
Micronuclear	-	0.8041	80.41%
Hepatotoxicity	-	0.6821	68.21%
skin sensitisation	-	0.8439	84.39%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.8348	83.48%
Acute Oral Toxicity (c)	III	0.5364	53.64%
Estrogen receptor binding	-	0.4774	47.74%
Androgen receptor binding	-	0.5889	58.89%
Thyroid receptor binding	+	0.5679	56.79%
Glucocorticoid receptor binding	-	0.5759	57.59%
Aromatase binding	+	0.5942	59.42%
PPAR gamma	-	0.5156	51.56%
Honey bee toxicity	-	0.6918	69.18%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.4232	42.32%

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	95.41%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.22%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.49%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.97%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.18%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.45%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.16%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.05%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.35%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.85%	97.36%

Plants that contains it

• Aruncus dioicus

Cross-Links

• PubChem: 54585601
• LOTUS: LTS0271944
• wikiData: Q105263743