Cochlione A

Details

• Internal ID: 1dd9b747-59d7-428f-82b2-722e644e3b39
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1aR,2R,3R,7bS)-2,3-dihydroxy-5,5-dimethyl-2,3,6,7b-tetrahydro-1aH-oxireno[2,3-f]chromen-7-one
• InChI: InChI=1S/C11H14O5/c1-11(2)3-4(12)5-8(16-11)6(13)7(14)10-9(5)15-10/h6-7,9-10,13-14H,3H2,1-2H3/t6-,7-,9+,10-/m1/s1
• InChI Key: YMNKNQQAZLBJFA-GTDKDYCYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -0.49
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9697	96.97%
Caco-2	-	0.5698	56.98%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7081	70.81%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9236	92.36%
OATP1B3 inhibitior	+	0.9787	97.87%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9122	91.22%
P-glycoprotein inhibitior	-	0.9083	90.83%
P-glycoprotein substrate	-	0.9347	93.47%
CYP3A4 substrate	+	0.5238	52.38%
CYP2C9 substrate	-	0.7798	77.98%
CYP2D6 substrate	-	0.8447	84.47%
CYP3A4 inhibition	-	0.7606	76.06%
CYP2C9 inhibition	-	0.8434	84.34%
CYP2C19 inhibition	-	0.7868	78.68%
CYP2D6 inhibition	-	0.8707	87.07%
CYP1A2 inhibition	-	0.8218	82.18%
CYP2C8 inhibition	-	0.9385	93.85%
CYP inhibitory promiscuity	-	0.8405	84.05%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5215	52.15%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.5212	52.12%
Skin irritation	-	0.6361	63.61%
Skin corrosion	-	0.9040	90.40%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8726	87.26%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.6649	66.49%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.7332	73.32%
Acute Oral Toxicity (c)	III	0.4213	42.13%
Estrogen receptor binding	-	0.5711	57.11%
Androgen receptor binding	-	0.6779	67.79%
Thyroid receptor binding	-	0.5507	55.07%
Glucocorticoid receptor binding	-	0.5717	57.17%
Aromatase binding	-	0.8342	83.42%
PPAR gamma	-	0.6607	66.07%
Honey bee toxicity	-	0.8593	85.93%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8494	84.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.05%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.13%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.94%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.19%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.64%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.63%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.40%	97.14%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.51%	88.84%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46844816
• LOTUS: LTS0092024
• wikiData: Q77380731