Gabosine L

Details

• Internal ID: 23268cb4-da07-4831-9b72-8608064e45f1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (5R,6R)-2,5,6-trihydroxy-3-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h4,6,8-10H,2H2,1H3/t4-,6-/m1/s1
• InChI Key: DPONTXUDLAFZOP-INEUFUBQSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀O₄
• Molecular Weight: 158.15 g/mol
• Exact Mass: 158.05790880 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.49
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9410	94.10%
Caco-2	-	0.9159	91.59%
Blood Brain Barrier	-	0.5629	56.29%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7008	70.08%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.9447	94.47%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9588	95.88%
BSEP inhibitior	-	0.9672	96.72%
P-glycoprotein inhibitior	-	0.9822	98.22%
P-glycoprotein substrate	-	0.9463	94.63%
CYP3A4 substrate	-	0.6348	63.48%
CYP2C9 substrate	-	0.7795	77.95%
CYP2D6 substrate	-	0.8478	84.78%
CYP3A4 inhibition	-	0.9122	91.22%
CYP2C9 inhibition	-	0.9016	90.16%
CYP2C19 inhibition	-	0.9260	92.60%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.8600	86.00%
CYP2C8 inhibition	-	0.9948	99.48%
CYP inhibitory promiscuity	-	0.9373	93.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6314	63.14%
Eye corrosion	-	0.9566	95.66%
Eye irritation	+	0.5834	58.34%
Skin irritation	-	0.5443	54.43%
Skin corrosion	-	0.8509	85.09%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7407	74.07%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.7620	76.20%
skin sensitisation	+	0.5478	54.78%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7674	76.74%
Acute Oral Toxicity (c)	III	0.4677	46.77%
Estrogen receptor binding	-	0.8071	80.71%
Androgen receptor binding	-	0.7472	74.72%
Thyroid receptor binding	-	0.6955	69.55%
Glucocorticoid receptor binding	-	0.8053	80.53%
Aromatase binding	-	0.7848	78.48%
PPAR gamma	-	0.7153	71.53%
Honey bee toxicity	-	0.9453	94.53%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7667	76.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.57%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.92%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.05%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.50%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.00%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.58%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.39%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 639201
• LOTUS: LTS0151740
• wikiData: Q77278367