(1S,2S,20S,42S,46R)-46-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

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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	4287af05-2da4-4f54-a240-480caf0c68b8
Taxonomy	Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name	(1S,2S,20S,42S,46R)-46-[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
SMILES (Canonical)	C1C(C(OC2=C1C(=CC(=C2C3C4C5C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
SMILES (Isomeric)	C1[C@H](C(OC2=C1C(=CC(=C2[C@@H]3[C@H]4[C@H]5[C@@H]6[C@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI	InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2/t22-,23+,32+,47?,49+,50+,51-/m1/s1
InChI Key	DRHVFLXLYQESEQ-YLNQAGLFSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₅₆H₃₈O₃₁
Molecular Weight	1206.90 g/mol
Exact Mass	1206.13970441 g/mol
Topological Polar Surface Area (TPSA)	545.00 Å²
XlogP	3.00
Atomic LogP (AlogP)	3.28
H-Bond Acceptor	31
H-Bond Donor	20
Rotatable Bonds	2

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	+	0.7661	76.61%
Caco-2	-	0.8829	88.29%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5499	54.99%
OATP2B1 inhibitior	-	0.7115	71.15%
OATP1B1 inhibitior	+	0.8567	85.67%
OATP1B3 inhibitior	+	0.9197	91.97%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7410	74.10%
P-glycoprotein inhibitior	+	0.7158	71.58%
P-glycoprotein substrate	+	0.5503	55.03%
CYP3A4 substrate	+	0.6841	68.41%
CYP2C9 substrate	-	0.5924	59.24%
CYP2D6 substrate	-	0.7606	76.06%
CYP3A4 inhibition	-	0.9305	93.05%
CYP2C9 inhibition	-	0.9568	95.68%
CYP2C19 inhibition	-	0.9627	96.27%
CYP2D6 inhibition	-	0.9648	96.48%
CYP1A2 inhibition	-	0.9558	95.58%
CYP2C8 inhibition	+	0.7513	75.13%
CYP inhibitory promiscuity	-	0.9805	98.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7235	72.35%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.8943	89.43%
Skin irritation	-	0.7510	75.10%
Skin corrosion	-	0.9459	94.59%
Ames mutagenesis	+	0.6046	60.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6856	68.56%
Micronuclear	+	0.8033	80.33%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8736	87.36%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6148	61.48%
Acute Oral Toxicity (c)	IV	0.3839	38.39%
Estrogen receptor binding	+	0.7725	77.25%
Androgen receptor binding	+	0.7838	78.38%
Thyroid receptor binding	+	0.5345	53.45%
Glucocorticoid receptor binding	-	0.5217	52.17%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7111	71.11%
Honey bee toxicity	-	0.6340	63.40%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8690	86.90%

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	99.61%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.56%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.66%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.27%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.48%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	91.75%	96.00%
CHEMBL2581	P07339	Cathepsin D	91.62%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.38%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.59%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.59%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.56%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.88%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.86%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.40%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	85.02%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.57%	85.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.69%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.23%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.10%	100.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.75%	96.37%
CHEMBL3820	P35557	Hexokinase type IV	81.37%	91.96%
CHEMBL3194	P02766	Transthyretin	80.92%	90.71%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.58%	97.31%

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.