Gabosine K

Details

• Internal ID: 3f0a98e3-c94f-4291-92ad-66d99d052f87
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives
• IUPAC Name: [(3S,4S,5S,6S)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl acetate
• InChI: InChI=1S/C9H14O6/c1-4(10)15-3-5-2-6(11)8(13)9(14)7(5)12/h2,6-9,11-14H,3H2,1H3/t6-,7-,8-,9-/m0/s1
• InChI Key: QBVXDOMUJIZMRX-JBDRJPRFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₆
• Molecular Weight: 218.20 g/mol
• Exact Mass: 218.07903816 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -2.07
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8212	82.12%
Caco-2	-	0.9392	93.92%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8556	85.56%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9243	92.43%
OATP1B3 inhibitior	+	0.9611	96.11%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.8972	89.72%
P-glycoprotein inhibitior	-	0.9732	97.32%
P-glycoprotein substrate	-	0.9482	94.82%
CYP3A4 substrate	-	0.5662	56.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8671	86.71%
CYP3A4 inhibition	-	0.9751	97.51%
CYP2C9 inhibition	-	0.7682	76.82%
CYP2C19 inhibition	-	0.8841	88.41%
CYP2D6 inhibition	-	0.8425	84.25%
CYP1A2 inhibition	-	0.7271	72.71%
CYP2C8 inhibition	-	0.9052	90.52%
CYP inhibitory promiscuity	-	0.7995	79.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8923	89.23%
Carcinogenicity (trinary)	Non-required	0.7654	76.54%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.8740	87.40%
Skin irritation	-	0.6665	66.65%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7485	74.85%
Micronuclear	-	0.7426	74.26%
Hepatotoxicity	-	0.5270	52.70%
skin sensitisation	-	0.7129	71.29%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6913	69.13%
Acute Oral Toxicity (c)	III	0.5109	51.09%
Estrogen receptor binding	-	0.8464	84.64%
Androgen receptor binding	-	0.7775	77.75%
Thyroid receptor binding	-	0.7100	71.00%
Glucocorticoid receptor binding	-	0.7688	76.88%
Aromatase binding	-	0.7973	79.73%
PPAR gamma	-	0.8033	80.33%
Honey bee toxicity	-	0.8278	82.78%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7405	74.05%
Fish aquatic toxicity	+	0.9495	94.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.15%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	88.87%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.48%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.47%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.45%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10443358
• LOTUS: LTS0034290
• wikiData: Q77496959