2-(hydroxymethyl)-6-[(6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxane-3,4,5-triol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	327b8b98-e7dc-4ac3-b6eb-e25149b577e0
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name	2-(hydroxymethyl)-6-[(6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C15H22O8/c1-6-8(17)4-7-2-3-21-14(10(6)7)23-15-13(20)12(19)11(18)9(5-16)22-15/h2-3,7-20H,1,4-5H2
InChI Key	WGRQLYJSRDDYHN-UHFFFAOYSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₂O₈
Molecular Weight	330.33 g/mol
Exact Mass	330.13146766 g/mol
Topological Polar Surface Area (TPSA)	129.00 Å²
XlogP	-1.70
Atomic LogP (AlogP)	-1.77
H-Bond Acceptor	8
H-Bond Donor	5
Rotatable Bonds	3

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5521	55.21%
Caco-2	-	0.8523	85.23%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4907	49.07%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8800	88.00%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9862	98.62%
P-glycoprotein inhibitior	-	0.9000	90.00%
P-glycoprotein substrate	-	0.8792	87.92%
CYP3A4 substrate	+	0.5329	53.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8125	81.25%
CYP3A4 inhibition	-	0.8569	85.69%
CYP2C9 inhibition	-	0.9160	91.60%
CYP2C19 inhibition	-	0.8208	82.08%
CYP2D6 inhibition	-	0.8702	87.02%
CYP1A2 inhibition	-	0.8707	87.07%
CYP2C8 inhibition	-	0.7630	76.30%
CYP inhibitory promiscuity	-	0.8282	82.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7119	71.19%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9450	94.50%
Skin irritation	-	0.7859	78.59%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4776	47.76%
Micronuclear	-	0.7141	71.41%
Hepatotoxicity	-	0.8177	81.77%
skin sensitisation	-	0.8569	85.69%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5914	59.14%
Acute Oral Toxicity (c)	III	0.4150	41.50%
Estrogen receptor binding	-	0.6562	65.62%
Androgen receptor binding	-	0.5389	53.89%
Thyroid receptor binding	-	0.5194	51.94%
Glucocorticoid receptor binding	-	0.6180	61.80%
Aromatase binding	+	0.6055	60.55%
PPAR gamma	+	0.6768	67.68%
Honey bee toxicity	-	0.7494	74.94%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.4270	42.70%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.01%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.80%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.09%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	82.32%	99.43%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.13%	86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Angelonia integerrima