Cycloepoxytriol A

Details

• Internal ID: 2e804509-3098-4d79-9cb5-20633368ad95
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: (2R,5R,6R,7S,7aR)-5-propyl-2,3,5,6,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-2,6,7-triol
• InChI: InChI=1S/C12H18O5/c1-2-3-6-9(14)7-5(4-16-6)8(13)11-12(17-11)10(7)15/h6,8-15H,2-4H2,1H3/t6-,8-,9+,10+,11?,12-/m1/s1
• InChI Key: AESCGIUGTAAQDV-SMQJTWJRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₅
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.11542367 g/mol
• Topological Polar Surface Area (TPSA): 82.50 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -0.65
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9056	90.56%
Caco-2	-	0.8163	81.63%
Blood Brain Barrier	+	0.5121	51.21%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6921	69.21%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.9225	92.25%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7183	71.83%
BSEP inhibitior	-	0.9486	94.86%
P-glycoprotein inhibitior	-	0.9415	94.15%
P-glycoprotein substrate	-	0.8356	83.56%
CYP3A4 substrate	-	0.5805	58.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6878	68.78%
CYP3A4 inhibition	-	0.8531	85.31%
CYP2C9 inhibition	-	0.8610	86.10%
CYP2C19 inhibition	-	0.7806	78.06%
CYP2D6 inhibition	-	0.8651	86.51%
CYP1A2 inhibition	-	0.7482	74.82%
CYP2C8 inhibition	-	0.9319	93.19%
CYP inhibitory promiscuity	-	0.7263	72.63%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6196	61.96%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.9701	97.01%
Skin irritation	-	0.6960	69.60%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6356	63.56%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.8017	80.17%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6983	69.83%
Acute Oral Toxicity (c)	III	0.5373	53.73%
Estrogen receptor binding	-	0.5625	56.25%
Androgen receptor binding	-	0.7309	73.09%
Thyroid receptor binding	+	0.6232	62.32%
Glucocorticoid receptor binding	-	0.5650	56.50%
Aromatase binding	-	0.6794	67.94%
PPAR gamma	-	0.5892	58.92%
Honey bee toxicity	-	0.9362	93.62%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8931	89.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	96.11%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.47%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	86.46%	90.17%
CHEMBL2581	P07339	Cathepsin D	85.77%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.59%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.78%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584017
• LOTUS: LTS0046316
• wikiData: Q77278529