[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[[(1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-35-yl]oxy]-3,4,5-trihydroxybenzoate

Details

• Internal ID: 13067582-b3e4-42b1-86e9-481ed29d7324
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[[(1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-35-yl]oxy]-3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)OC8=C(C(=C(C=C8C(=O)OC9C(C(C1C(O9)COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)O[C@@H]6[C@@H](COC(=O)C7=CC(=C(C(=C75)O)O)O)OC([C@H]8[C@H]6OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)O)O)O)O)O)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/C61H44O40/c62-17-1-10-26(39(75)32(17)68)28-12(3-19(64)34(70)41(28)77)55(86)97-49-24(8-92-53(10)84)96-61(47(83)46(49)82)101-59(90)16-6-22(67)37(73)45(81)48(16)94-23-7-15-31(44(80)38(23)74)27-11(2-18(63)33(69)40(27)76)54(85)93-9-25-50(98-58(15)89)51-52(60(91)95-25)100-57(88)14-5-21(66)36(72)43(79)30(14)29-13(56(87)99-51)4-20(65)35(71)42(29)78/h1-7,24-25,46-47,49-52,60-83,91H,8-9H2/t24-,25-,46-,47-,49-,50-,51+,52-,60?,61+/m1/s1
• InChI Key: YOWAGCZUUFSPIY-MOLNPAQRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₄₄O₄₀
• Molecular Weight: 1417.00 g/mol
• Exact Mass: 1416.1408862 g/mol
• Topological Polar Surface Area (TPSA): 677.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.77
• H-Bond Acceptor: 40
• H-Bond Donor: 23
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6572	65.72%
Caco-2	-	0.8572	85.72%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5773	57.73%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.7976	79.76%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8723	87.23%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	-	0.5961	59.61%
CYP3A4 substrate	+	0.6609	66.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8515	85.15%
CYP3A4 inhibition	-	0.9083	90.83%
CYP2C9 inhibition	-	0.8138	81.38%
CYP2C19 inhibition	-	0.8178	81.78%
CYP2D6 inhibition	-	0.9063	90.63%
CYP1A2 inhibition	-	0.8575	85.75%
CYP2C8 inhibition	+	0.7201	72.01%
CYP inhibitory promiscuity	-	0.8823	88.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6378	63.78%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.8202	82.02%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7518	75.18%
Micronuclear	+	0.7533	75.33%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8570	85.70%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6480	64.80%
Acute Oral Toxicity (c)	III	0.4728	47.28%
Estrogen receptor binding	+	0.7026	70.26%
Androgen receptor binding	+	0.7030	70.30%
Thyroid receptor binding	+	0.5794	57.94%
Glucocorticoid receptor binding	+	0.5951	59.51%
Aromatase binding	+	0.6317	63.17%
PPAR gamma	+	0.7345	73.45%
Honey bee toxicity	-	0.7553	75.53%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	+	0.8794	87.94%

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	98.84%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	95.54%	89.63%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.22%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.88%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.74%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.74%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.92%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.56%	83.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.40%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.01%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.00%	99.17%
CHEMBL2581	P07339	Cathepsin D	85.99%	98.95%
CHEMBL2535	P11166	Glucose transporter	85.74%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	85.37%	94.73%
CHEMBL3194	P02766	Transthyretin	84.35%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.34%	95.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.10%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.92%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.85%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.84%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.17%	96.21%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.97%	83.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.77%	97.09%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	80.53%	100.00%

Plants that contains it

• Alnus japonica

Cross-Links

• PubChem: 101630407
• LOTUS: LTS0265908
• wikiData: Q105351567