46-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-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-pentadecaen-46-yl)-3,4-dihydro-2H-chromen-6-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

Details

• Internal ID: 58fce8ec-fb18-41bb-8b06-b37e484a602d
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: 46-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-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-pentadecaen-46-yl)-3,4-dihydro-2H-chromen-6-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
• InChI: InChI=1S/C97H62O56/c98-21-2-1-13(3-22(21)99)80-29(106)10-20-54(107)52(46-44-50-42(72(125)78(131)74(44)127)40-48-38(68(121)76(129)70(40)123)36-18(8-27(104)59(112)66(36)119)90(135)145-30-11-143-88(133)14-4-23(100)55(108)62(115)32(14)34-16(6-25(102)57(110)64(34)117)92(137)148-82(30)86(152-96(48)141)84(46)150-94(50)139)61(114)53(81(20)147-80)47-45-51-43(73(126)79(132)75(45)128)41-49-39(69(122)77(130)71(41)124)37-19(9-28(105)60(113)67(37)120)91(136)146-31-12-144-89(134)15-5-24(101)56(109)63(116)33(15)35-17(7-26(103)58(111)65(35)118)93(138)149-83(31)87(153-97(49)142)85(47)151-95(51)140/h1-9,29-31,46-47,80,82-87,98-132H,10-12H2
• InChI Key: NFOLCBPYGPRIFP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₇H₆₂O₅₆
• Molecular Weight: 2123.50 g/mol
• Exact Mass: 2123.2037255 g/mol
• Topological Polar Surface Area (TPSA): 980.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.01
• H-Bond Acceptor: 56
• H-Bond Donor: 35
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7230	72.30%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5194	51.94%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8561	85.61%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6835	68.35%
P-glycoprotein inhibitior	+	0.7398	73.98%
P-glycoprotein substrate	+	0.5347	53.47%
CYP3A4 substrate	+	0.6800	68.00%
CYP2C9 substrate	-	0.5924	59.24%
CYP2D6 substrate	-	0.7606	76.06%
CYP3A4 inhibition	-	0.9475	94.75%
CYP2C9 inhibition	-	0.9497	94.97%
CYP2C19 inhibition	-	0.9433	94.33%
CYP2D6 inhibition	-	0.9616	96.16%
CYP1A2 inhibition	-	0.9510	95.10%
CYP2C8 inhibition	+	0.7406	74.06%
CYP inhibitory promiscuity	-	0.9778	97.78%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6867	68.67%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7896	78.96%
Skin corrosion	-	0.9446	94.46%
Ames mutagenesis	+	0.5846	58.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7445	74.45%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8719	87.19%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6318	63.18%
Acute Oral Toxicity (c)	IV	0.4119	41.19%
Estrogen receptor binding	+	0.7052	70.52%
Androgen receptor binding	+	0.7761	77.61%
Thyroid receptor binding	+	0.5527	55.27%
Glucocorticoid receptor binding	-	0.4784	47.84%
Aromatase binding	+	0.5776	57.76%
PPAR gamma	+	0.7423	74.23%
Honey bee toxicity	-	0.6269	62.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8499	84.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.84%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.53%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.93%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.48%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.93%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.57%	85.14%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	92.41%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.79%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.05%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.50%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.00%	96.09%
CHEMBL2535	P11166	Glucose transporter	86.47%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.92%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.75%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.71%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.66%	93.40%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.00%	85.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.76%	94.00%
CHEMBL3194	P02766	Transthyretin	80.76%	90.71%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.51%	96.37%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.15%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163015906
• LOTUS: LTS0010597
• wikiData: Q105178591