Boehmenan

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	08d3d855-a1f9-4923-83f1-568f7adb857d
Taxonomy	Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name	3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)	COC1=CC(=CC2=C1OC(C2COC(=O)C=CC3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)C=CC5=CC(=C(C=C5)O)OC
SMILES (Isomeric)	COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)/C=C/C5=CC(=C(C=C5)O)OC
InChI	InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m1/s1
InChI Key	OVFZHMPISOASDF-CIQYAKOOSA-N
Popularity	4 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₀H₄₀O₁₂
Molecular Weight	712.70 g/mol
Exact Mass	712.25197671 g/mol
Topological Polar Surface Area (TPSA)	159.00 Å²
XlogP	6.60
Atomic LogP (AlogP)	6.50
H-Bond Acceptor	12
H-Bond Donor	3
Rotatable Bonds	15

Synonyms

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57296-22-7

3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CHEMBL3589242

AKOS040761423

2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-[(2R,3S)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-[[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]methyl]-7-methoxy-5-benzofuranyl]propyl ester, (2E)-

3-[(2R,3S)-2-(4-hydroxy-3-methoxy-phenyl)-3-[[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydrobenzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

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	+	0.9700	97.00%
Caco-2	-	0.8561	85.61%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8315	83.15%
OATP2B1 inhibitior	+	0.5714	57.14%
OATP1B1 inhibitior	+	0.8283	82.83%
OATP1B3 inhibitior	+	0.8418	84.18%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9878	98.78%
P-glycoprotein inhibitior	+	0.8706	87.06%
P-glycoprotein substrate	-	0.5943	59.43%
CYP3A4 substrate	+	0.6770	67.70%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8104	81.04%
CYP3A4 inhibition	-	0.7013	70.13%
CYP2C9 inhibition	+	0.7726	77.26%
CYP2C19 inhibition	-	0.5190	51.90%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.6798	67.98%
CYP2C8 inhibition	+	0.8956	89.56%
CYP inhibitory promiscuity	+	0.6325	63.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.4863	48.63%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9132	91.32%
Skin irritation	-	0.8775	87.75%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7082	70.82%
Micronuclear	+	0.5333	53.33%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8108	81.08%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8882	88.82%
Acute Oral Toxicity (c)	III	0.5611	56.11%
Estrogen receptor binding	+	0.8458	84.58%
Androgen receptor binding	+	0.8252	82.52%
Thyroid receptor binding	+	0.6446	64.46%
Glucocorticoid receptor binding	+	0.8034	80.34%
Aromatase binding	+	0.5744	57.44%
PPAR gamma	+	0.7067	70.67%
Honey bee toxicity	-	0.8412	84.12%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9682	96.82%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.88%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.90%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.36%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.21%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.13%	94.45%
CHEMBL3194	P02766	Transthyretin	93.86%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.52%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.63%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.78%	91.49%
CHEMBL2581	P07339	Cathepsin D	89.06%	98.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.36%	80.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.34%	97.09%
CHEMBL2535	P11166	Glucose transporter	83.14%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	83.03%	94.73%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.59%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.34%	95.89%
CHEMBL5028	O14672	ADAM10	81.77%	97.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.28%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.41%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.21%	86.92%

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.

Abelmoschus ficulneus