(4R,7R,8S,11R)-6-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one

Details

• Internal ID: 39d83d94-33d5-461e-bef9-2b65c915c820
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (4R,7R,8S,11R)-6-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one
• InChI: InChI=1S/C16H20O10/c17-2-5-1-7-10-6(14(22)24-7)4-23-15(9(5)10)26-16-13(21)12(20)11(19)8(3-18)25-16/h1,4,7-13,15-21H,2-3H2/t7-,8-,9+,10-,11-,12+,13-,15+,16+/m1/s1
• InChI Key: BDLDISNCZVBVKG-SXNYGCBFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₁₀
• Molecular Weight: 372.32 g/mol
• Exact Mass: 372.10564683 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -2.87
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6143	61.43%
Caco-2	-	0.8821	88.21%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7360	73.60%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8299	82.99%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9329	93.29%
P-glycoprotein inhibitior	-	0.8933	89.33%
P-glycoprotein substrate	-	0.9038	90.38%
CYP3A4 substrate	+	0.5621	56.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8676	86.76%
CYP3A4 inhibition	-	0.9312	93.12%
CYP2C9 inhibition	-	0.8948	89.48%
CYP2C19 inhibition	-	0.8132	81.32%
CYP2D6 inhibition	-	0.8685	86.85%
CYP1A2 inhibition	-	0.8545	85.45%
CYP2C8 inhibition	-	0.8333	83.33%
CYP inhibitory promiscuity	-	0.6772	67.72%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6483	64.83%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9140	91.40%
Skin irritation	-	0.7869	78.69%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.5637	56.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6308	63.08%
Micronuclear	-	0.6941	69.41%
Hepatotoxicity	-	0.7321	73.21%
skin sensitisation	-	0.8745	87.45%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5659	56.59%
Acute Oral Toxicity (c)	III	0.3928	39.28%
Estrogen receptor binding	-	0.4844	48.44%
Androgen receptor binding	-	0.5291	52.91%
Thyroid receptor binding	-	0.5418	54.18%
Glucocorticoid receptor binding	-	0.6538	65.38%
Aromatase binding	+	0.6245	62.45%
PPAR gamma	-	0.4852	48.52%
Honey bee toxicity	-	0.7642	76.42%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.3768	37.68%

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	96.94%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.68%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.16%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.22%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.91%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.55%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.24%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.74%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.45%	89.00%

Plants that contains it

• Scleromitrion tenelliflorum

Cross-Links

• PubChem: 162986527
• LOTUS: LTS0105936
• wikiData: Q104924353