Brevipsidone B

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	3def1318-40d8-47a7-b246-df45b0a49f04
Taxonomy	Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name	11-hydroxy-12-methoxy-3,3-dimethyl-5-(3-methylbut-2-enyl)chromeno[6,5-c][1,5]benzodioxepin-7-one
SMILES (Canonical)	CC(=CCC1=CC2=C(C3=C1OC(C=C3)(C)C)OC4=C(C=CC(=C4OC)O)OC2=O)C
SMILES (Isomeric)	CC(=CCC1=CC2=C(C3=C1OC(C=C3)(C)C)OC4=C(C=CC(=C4OC)O)OC2=O)C
InChI	InChI=1S/C24H24O6/c1-13(2)6-7-14-12-16-20(15-10-11-24(3,4)30-19(14)15)29-22-18(28-23(16)26)9-8-17(25)21(22)27-5/h6,8-12,25H,7H2,1-5H3
InChI Key	DECGFFQPKRPMKY-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₄H₂₄O₆
Molecular Weight	408.40 g/mol
Exact Mass	408.15728848 g/mol
Topological Polar Surface Area (TPSA)	74.20 Å²
XlogP	5.40
Atomic LogP (AlogP)	5.42
H-Bond Acceptor	6
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

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There are no found synonyms.

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	+	0.9855	98.55%
Caco-2	+	0.6439	64.39%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6342	63.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8528	85.28%
OATP1B3 inhibitior	+	0.7890	78.90%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9651	96.51%
P-glycoprotein inhibitior	+	0.7717	77.17%
P-glycoprotein substrate	-	0.5961	59.61%
CYP3A4 substrate	+	0.6409	64.09%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7949	79.49%
CYP3A4 inhibition	-	0.7385	73.85%
CYP2C9 inhibition	-	0.7817	78.17%
CYP2C19 inhibition	+	0.7432	74.32%
CYP2D6 inhibition	-	0.7862	78.62%
CYP1A2 inhibition	-	0.7599	75.99%
CYP2C8 inhibition	+	0.4829	48.29%
CYP inhibitory promiscuity	-	0.5093	50.93%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5592	55.92%
Eye corrosion	-	0.9878	98.78%
Eye irritation	+	0.6009	60.09%
Skin irritation	-	0.7215	72.15%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6755	67.55%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5151	51.51%
skin sensitisation	-	0.7696	76.96%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5729	57.29%
Acute Oral Toxicity (c)	III	0.6455	64.55%
Estrogen receptor binding	+	0.9238	92.38%
Androgen receptor binding	+	0.6076	60.76%
Thyroid receptor binding	+	0.6414	64.14%
Glucocorticoid receptor binding	+	0.8700	87.00%
Aromatase binding	+	0.6112	61.12%
PPAR gamma	+	0.9052	90.52%
Honey bee toxicity	-	0.7951	79.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9903	99.03%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.13%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.99%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.19%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.85%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.85%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.80%	99.15%
CHEMBL2535	P11166	Glucose transporter	88.77%	98.75%
CHEMBL4208	P20618	Proteasome component C5	88.38%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	88.34%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.39%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.36%	99.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.35%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.81%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.63%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.48%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.59%	91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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