Bacchotricuneatin A

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	30105ebf-9cc8-462e-a163-7d7d657bdf5c
Taxonomy	Organoheterocyclic compounds > Naphthopyrans
IUPAC Name	(1S,4R,7R,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
SMILES (Canonical)	CC12CC(OC(=O)C1CCC34C2CCC=C3C(=O)OC4)C5=COC=C5
SMILES (Isomeric)	C[C@]12C[C@@H](OC(=O)[C@@H]1CC[C@]34[C@@H]2CCC=C3C(=O)OC4)C5=COC=C5
InChI	InChI=1S/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h3,6,8,10,13,15-16H,2,4-5,7,9,11H2,1H3/t13-,15+,16+,19-,20+/m0/s1
InChI Key	BLXXJMVVAYFKDR-FQCQXKDLSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₂O₅
Molecular Weight	342.40 g/mol
Exact Mass	342.14672380 g/mol
Topological Polar Surface Area (TPSA)	65.70 Å²
XlogP	3.00
Atomic LogP (AlogP)	3.56
H-Bond Acceptor	5
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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CHEMBL483001

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8540	85.40%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.8338	83.38%
OATP1B3 inhibitior	+	0.9601	96.01%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6095	60.95%
P-glycoprotein inhibitior	-	0.6392	63.92%
P-glycoprotein substrate	-	0.6686	66.86%
CYP3A4 substrate	+	0.6433	64.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8874	88.74%
CYP3A4 inhibition	-	0.5326	53.26%
CYP2C9 inhibition	-	0.8040	80.40%
CYP2C19 inhibition	-	0.8458	84.58%
CYP2D6 inhibition	-	0.8837	88.37%
CYP1A2 inhibition	-	0.7035	70.35%
CYP2C8 inhibition	+	0.4467	44.67%
CYP inhibitory promiscuity	-	0.7739	77.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5012	50.12%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9627	96.27%
Skin irritation	-	0.6646	66.46%
Skin corrosion	-	0.9263	92.63%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8802	88.02%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8761	87.61%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7535	75.35%
Acute Oral Toxicity (c)	III	0.4012	40.12%
Estrogen receptor binding	+	0.8805	88.05%
Androgen receptor binding	+	0.6934	69.34%
Thyroid receptor binding	-	0.6093	60.93%
Glucocorticoid receptor binding	+	0.7012	70.12%
Aromatase binding	+	0.6903	69.03%
PPAR gamma	+	0.6156	61.56%
Honey bee toxicity	-	0.8907	89.07%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9946	99.46%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.74%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.30%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.16%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.83%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.32%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.26%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.98%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.10%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.64%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.59%	95.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.40%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.09%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.83%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.74%	94.80%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.54%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.29%	93.04%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.