Conduritol B

Details

• Internal ID: d9c6cfa7-c209-4b40-836a-66eaea0eb230
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives
• IUPAC Name: cyclohex-5-ene-1,2,3,4-tetrol
• SMILES (Canonical): C1=CC(C(C(C1O)O)O)O
• SMILES (Isomeric): C1=CC(C(C(C1O)O)O)O
• InChI: InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H
• InChI Key: LRUBQXAKGXQBHA-UHFFFAOYSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₄
• Molecular Weight: 146.14 g/mol
• Exact Mass: 146.05790880 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -2.00
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• Conduritol B
• cyclohex-5-ene-1,2,3,4-tetrol
• 25348-64-5
• 5-Cyclohexene-1,2,3,4-tetrol
• Conduritol A; Kondurite
• (1R,2S,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol
• Conduritol-e
• (1R,2R,3S,4S)-rel-5-Cyclohexene-1,2,3,4-tetrol
• SCHEMBL9189532
• CHEBI:67218
• LRUBQXAKGXQBHA-UHFFFAOYSA-N
• BCP20869
• AKOS030255267
• SB45581
• FT-0624033
• FT-0624034
• FT-0624036
• A902324
• J-015952
• Q5159421
• 5-(1.alpha.,2.beta.,3.beta.,4.alpha.,)-1,2,3,4-Cyclohexenetetrol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8108	81.08%
Caco-2	-	0.8570	85.70%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5746	57.46%
OATP2B1 inhibitior	-	0.8664	86.64%
OATP1B1 inhibitior	+	0.9618	96.18%
OATP1B3 inhibitior	+	0.9842	98.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9838	98.38%
BSEP inhibitior	-	0.9731	97.31%
P-glycoprotein inhibitior	-	0.9761	97.61%
P-glycoprotein substrate	-	0.9929	99.29%
CYP3A4 substrate	-	0.7899	78.99%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.7653	76.53%
CYP3A4 inhibition	-	0.7472	74.72%
CYP2C9 inhibition	-	0.8562	85.62%
CYP2C19 inhibition	-	0.9564	95.64%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.7365	73.65%
CYP2C8 inhibition	-	0.9922	99.22%
CYP inhibitory promiscuity	-	0.8096	80.96%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.6076	60.76%
Eye corrosion	-	0.8564	85.64%
Eye irritation	-	0.8364	83.64%
Skin irritation	+	0.7087	70.87%
Skin corrosion	-	0.6901	69.01%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7954	79.54%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.7270	72.70%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.4880	48.80%
Acute Oral Toxicity (c)	III	0.6458	64.58%
Estrogen receptor binding	-	0.9140	91.40%
Androgen receptor binding	-	0.9158	91.58%
Thyroid receptor binding	-	0.7769	77.69%
Glucocorticoid receptor binding	-	0.8519	85.19%
Aromatase binding	-	0.8935	89.35%
PPAR gamma	-	0.8911	89.11%
Honey bee toxicity	-	0.7432	74.32%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.6539	65.39%

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	92.41%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.98%	91.11%

Plants that contains it

• Gymnema sylvestre
• Leptadenia arborea

Cross-Links

• PubChem: 136345
• LOTUS: LTS0184534
• wikiData: Q5159421