Embinin

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	342d301f-18fb-4a0c-a713-32423c449acc
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
IUPAC Name	6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
SMILES (Isomeric)	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
InChI	InChI=1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18-,21-,22-,24+,25+,26+,27-,28-,29-/m1/s1
InChI Key	OXTGLFRGBDFBHI-JUWPCJOESA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₉H₃₄O₁₄
Molecular Weight	606.60 g/mol
Exact Mass	606.19485575 g/mol
Topological Polar Surface Area (TPSA)	214.00 Å²
XlogP	-0.20
Atomic LogP (AlogP)	-0.45
H-Bond Acceptor	14
H-Bond Donor	7
Rotatable Bonds	7

Synonyms

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CHEMBL447005

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	-	0.5088	50.88%
Caco-2	-	0.8772	87.72%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6030	60.30%
OATP2B1 inhibitior	-	0.8438	84.38%
OATP1B1 inhibitior	+	0.7167	71.67%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7610	76.10%
P-glycoprotein inhibitior	-	0.5735	57.35%
P-glycoprotein substrate	+	0.5415	54.15%
CYP3A4 substrate	+	0.6596	65.96%
CYP2C9 substrate	-	0.8555	85.55%
CYP2D6 substrate	-	0.8543	85.43%
CYP3A4 inhibition	-	0.9371	93.71%
CYP2C9 inhibition	-	0.9410	94.10%
CYP2C19 inhibition	-	0.9438	94.38%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.9134	91.34%
CYP2C8 inhibition	+	0.6889	68.89%
CYP inhibitory promiscuity	-	0.7474	74.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7050	70.50%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9281	92.81%
Skin irritation	-	0.8406	84.06%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	+	0.5635	56.35%
Human Ether-a-go-go-Related Gene inhibition	-	0.3692	36.92%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.9409	94.09%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.9513	95.13%
Acute Oral Toxicity (c)	III	0.6685	66.85%
Estrogen receptor binding	+	0.8161	81.61%
Androgen receptor binding	+	0.7588	75.88%
Thyroid receptor binding	+	0.5603	56.03%
Glucocorticoid receptor binding	+	0.6901	69.01%
Aromatase binding	+	0.6111	61.11%
PPAR gamma	+	0.7449	74.49%
Honey bee toxicity	-	0.7308	73.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7605	76.05%

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	99.71%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	98.02%	94.00%
CHEMBL2581	P07339	Cathepsin D	97.79%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.06%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.26%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.98%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.75%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.24%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.71%	97.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.13%	96.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.13%	99.15%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.77%	83.57%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.29%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.82%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.81%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.34%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	84.21%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.89%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.67%	81.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.35%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.07%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.57%	97.09%

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.

Aegiceras corniculatum