Kankanoside D

Details

• Internal ID: bf65a6e6-1939-4d64-9661-90f258087b1e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(1R)-2-(hydroxymethyl)-3-methylcyclopent-2-en-1-yl]ethoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C15H26O7/c1-8-2-3-9(10(8)6-16)4-5-21-15-14(20)13(19)12(18)11(7-17)22-15/h9,11-20H,2-7H2,1H3/t9-,11-,12-,13+,14-,15-/m1/s1
• InChI Key: OOKKJUJJHAYTGD-WYWSWGBSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₇
• Molecular Weight: 318.36 g/mol
• Exact Mass: 318.16785316 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.09
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

• SCHEMBL29425780

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6716	67.16%
Caco-2	-	0.8251	82.51%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7959	79.59%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8971	89.71%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8695	86.95%
P-glycoprotein inhibitior	-	0.9211	92.11%
P-glycoprotein substrate	-	0.9223	92.23%
CYP3A4 substrate	+	0.5470	54.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8395	83.95%
CYP3A4 inhibition	-	0.9529	95.29%
CYP2C9 inhibition	-	0.8935	89.35%
CYP2C19 inhibition	-	0.8125	81.25%
CYP2D6 inhibition	-	0.9040	90.40%
CYP1A2 inhibition	-	0.8067	80.67%
CYP2C8 inhibition	-	0.7874	78.74%
CYP inhibitory promiscuity	-	0.8609	86.09%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7246	72.46%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9390	93.90%
Skin irritation	-	0.7312	73.12%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5171	51.71%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8814	88.14%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4716	47.16%
Acute Oral Toxicity (c)	III	0.5493	54.93%
Estrogen receptor binding	-	0.5956	59.56%
Androgen receptor binding	-	0.5420	54.20%
Thyroid receptor binding	+	0.5980	59.80%
Glucocorticoid receptor binding	-	0.6475	64.75%
Aromatase binding	+	0.5407	54.07%
PPAR gamma	-	0.5603	56.03%
Honey bee toxicity	-	0.9068	90.68%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8522	85.22%

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	93.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.79%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.27%	96.21%
CHEMBL226	P30542	Adenosine A1 receptor	86.25%	95.93%
CHEMBL2581	P07339	Cathepsin D	85.51%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.22%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.59%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.06%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.32%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.21%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.92%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.88%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11609404
• LOTUS: LTS0255743
• wikiData: Q105195427