Cohaerin G

Details

• Internal ID: 90261671-0d84-4aec-9435-933db2c8d950
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (6aR,9S,9aS)-3-[(1R,2R,4S)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2S)-2-methyloctanoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
• SMILES (Canonical): CCCCCCC(C)C(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C4C(CC(CC4=O)O)C
• SMILES (Isomeric): CCCCCC[C@H](C)C(=O)[C@@H]1[C@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)[C@H]4[C@@H](C[C@@H](CC4=O)O)C
• InChI: InChI=1S/C28H36O7/c1-5-6-7-8-9-15(2)26(32)24-25-19-14-34-21(23-16(3)10-18(29)13-20(23)30)11-17(19)12-22(31)28(25,4)35-27(24)33/h11-12,14-16,18,23-25,29H,5-10,13H2,1-4H3/t15-,16+,18-,23-,24-,25+,28-/m0/s1
• InChI Key: UXVBLOOVEHJYRA-OQNBJDIRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₇
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24610348 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	-	0.6555	65.55%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7513	75.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8233	82.33%
OATP1B3 inhibitior	+	0.9093	90.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6454	64.54%
P-glycoprotein inhibitior	+	0.7340	73.40%
P-glycoprotein substrate	+	0.6291	62.91%
CYP3A4 substrate	+	0.6795	67.95%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8878	88.78%
CYP3A4 inhibition	+	0.6212	62.12%
CYP2C9 inhibition	-	0.9239	92.39%
CYP2C19 inhibition	-	0.9404	94.04%
CYP2D6 inhibition	-	0.9550	95.50%
CYP1A2 inhibition	-	0.9171	91.71%
CYP2C8 inhibition	+	0.5592	55.92%
CYP inhibitory promiscuity	-	0.9270	92.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Danger	0.4317	43.17%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9520	95.20%
Skin irritation	+	0.6641	66.41%
Skin corrosion	-	0.8899	88.99%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5629	56.29%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5948	59.48%
skin sensitisation	-	0.8726	87.26%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5067	50.67%
Acute Oral Toxicity (c)	I	0.4287	42.87%
Estrogen receptor binding	+	0.6429	64.29%
Androgen receptor binding	+	0.8221	82.21%
Thyroid receptor binding	-	0.5771	57.71%
Glucocorticoid receptor binding	+	0.8253	82.53%
Aromatase binding	+	0.5475	54.75%
PPAR gamma	-	0.4881	48.81%
Honey bee toxicity	-	0.8806	88.06%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6478	64.78%
Fish aquatic toxicity	+	0.9875	98.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.21%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.04%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.66%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.88%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	88.73%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.23%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.57%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.41%	90.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.03%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.77%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.56%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.06%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.02%	96.90%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.91%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.67%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.66%	85.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.55%	96.61%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.32%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	83.24%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.57%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.05%	97.14%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.01%	91.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.37%	96.00%

Plants that contains it

• Strychnos icaja
• Strychnos matopensis
• Strychnos ngouniensis

Cross-Links

• PubChem: 73212479
• LOTUS: LTS0001938
• wikiData: Q105328723