[(1R,8R,9S,30S,32R,50R,51S,52R,68R,70S,71R,80R)-1,2,2,14,15,16,19,23,24,25,38,39,40,43,44,45,57,58,59,76,77-henicosahydroxy-3,6,11,28,35,48,54,65,73-nonaoxo-70-(3,4,5-trihydroxybenzoyl)oxy-7,10,21,29,31,34,49,53,61,66,69,72,81-tridecaoxapentadecacyclo[76.2.1.05,80.08,68.09,71.012,17.018,64.020,62.022,27.030,52.032,50.036,41.042,47.055,60.074,79]henoctaconta-4,12,14,16,18,20(62),22,24,26,36,38,40,42,44,46,55,57,59,63,74,76,78-docosaen-51-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: f832b007-9db9-4f0b-a073-c4d97d5c9af2
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1R,8R,9S,30S,32R,50R,51S,52R,68R,70S,71R,80R)-1,2,2,14,15,16,19,23,24,25,38,39,40,43,44,45,57,58,59,76,77-henicosahydroxy-3,6,11,28,35,48,54,65,73-nonaoxo-70-(3,4,5-trihydroxybenzoyl)oxy-7,10,21,29,31,34,49,53,61,66,69,72,81-tridecaoxapentadecacyclo[76.2.1.05,80.08,68.09,71.012,17.018,64.020,62.022,27.030,52.032,50.036,41.042,47.055,60.074,79]henoctaconta-4,12,14,16,18,20(62),22,24,26,36,38,40,42,44,46,55,57,59,63,74,76,78-docosaen-51-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C(C3C(O2)OC(=O)C4=CC(=C(C(=C4OC5=C(C=C6C(=C5O)C7=C(C(=C(C=C7C(=O)OC8C9C(COC6=O)OC(C8OC(=O)C2=CC(=C(C4=C2C2C(=CC(=O)C(C2(O4)O)(O)O)C(=O)O9)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4OC5=C(C=C6C(=C5O)C7=C(C(=C(C=C7C(=O)O[C@H]8[C@H]9[C@@H](COC6=O)O[C@H]([C@@H]8OC(=O)C2=CC(=C(C4=C2[C@@H]2C(=CC(=O)C([C@@]2(O4)O)(O)O)C(=O)O9)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C82H54O53/c83-25-1-15(2-26(84)45(25)94)69(108)129-65-62-36(13-121-71(110)17-5-29(87)47(96)53(102)39(17)40-18(73(112)127-62)6-30(88)48(97)54(40)103)125-80-67(65)132-77(116)23-9-32(90)50(99)57(106)59(23)123-35-11-21-42(56(105)61(35)126-60-24(78(117)134-80)10-33(91)51(100)58(60)107)41-19(7-31(89)49(98)55(41)104)74(113)130-66-63-37(14-122-72(21)111)124-79(133-70(109)16-3-27(85)46(95)28(86)4-16)68(66)131-75(114)20-8-34(92)52(101)64-43(20)44-22(76(115)128-63)12-38(93)81(118,119)82(44,120)135-64/h1-12,36-37,44,62-63,65-68,79-80,83-92,94-107,118-120H,13-14H2/t36-,37-,44+,62-,63-,65+,66+,67-,68-,79+,80+,82-/m1/s1
• InChI Key: DRIMSOMQGVGWQB-WHRSUWQYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₂H₅₄O₅₃
• Molecular Weight: 1887.30 g/mol
• Exact Mass: 1886.1530265 g/mol
• Topological Polar Surface Area (TPSA): 872.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 53
• H-Bond Donor: 27
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8047	80.47%
Caco-2	-	0.8553	85.53%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7331	73.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7720	77.20%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9307	93.07%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.7483	74.83%
CYP3A4 substrate	+	0.7292	72.92%
CYP2C9 substrate	-	0.8001	80.01%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	-	0.8039	80.39%
CYP2C9 inhibition	-	0.5646	56.46%
CYP2C19 inhibition	+	0.5321	53.21%
CYP2D6 inhibition	-	0.8032	80.32%
CYP1A2 inhibition	-	0.7331	73.31%
CYP2C8 inhibition	+	0.8112	81.12%
CYP inhibitory promiscuity	-	0.6494	64.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5302	53.02%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7628	76.28%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	+	0.6146	61.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7537	75.37%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.7164	71.64%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8703	87.03%
Acute Oral Toxicity (c)	III	0.4729	47.29%
Estrogen receptor binding	+	0.6655	66.55%
Androgen receptor binding	+	0.7692	76.92%
Thyroid receptor binding	+	0.6840	68.40%
Glucocorticoid receptor binding	+	0.6991	69.91%
Aromatase binding	+	0.6912	69.12%
PPAR gamma	+	0.7503	75.03%
Honey bee toxicity	-	0.6528	65.28%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9769	97.69%

Targets

Proven Targets:

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	99.62%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.49%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.06%	83.00%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.34%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.97%	95.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.34%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.27%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.12%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.56%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.26%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.05%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.67%	99.15%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.22%	97.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.69%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.05%	96.09%

Plants that contains it

• Euphorbia hirta

Cross-Links

• PubChem: 163088668
• LOTUS: LTS0116188
• wikiData: Q104987431