[(10R,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 7020176d-3a22-4cdf-b966-515fb7839c98
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10R,11S)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
• InChI: InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34+,35-,36-/m0/s1
• InChI Key: MMQXBTULXAEKQE-XTHHUPATSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₂₈O₂₆
• Molecular Weight: 936.60 g/mol
• Exact Mass: 936.08688099 g/mol
• Topological Polar Surface Area (TPSA): 455.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 26
• H-Bond Donor: 16
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6971	69.71%
Caco-2	-	0.8919	89.19%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6871	68.71%
OATP2B1 inhibitior	-	0.5609	56.09%
OATP1B1 inhibitior	+	0.7024	70.24%
OATP1B3 inhibitior	+	0.9180	91.80%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8155	81.55%
P-glycoprotein inhibitior	+	0.7112	71.12%
P-glycoprotein substrate	-	0.6138	61.38%
CYP3A4 substrate	+	0.6346	63.46%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8323	83.23%
CYP3A4 inhibition	-	0.8457	84.57%
CYP2C9 inhibition	-	0.8111	81.11%
CYP2C19 inhibition	-	0.8819	88.19%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	-	0.8905	89.05%
CYP2C8 inhibition	+	0.5827	58.27%
CYP inhibitory promiscuity	-	0.8461	84.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7056	70.56%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8624	86.24%
Skin irritation	-	0.7833	78.33%
Skin corrosion	-	0.9528	95.28%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.8169	81.69%
Micronuclear	+	0.8033	80.33%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8837	88.37%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8162	81.62%
Acute Oral Toxicity (c)	III	0.4600	46.00%
Estrogen receptor binding	+	0.7981	79.81%
Androgen receptor binding	+	0.7418	74.18%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5444	54.44%
Aromatase binding	-	0.6355	63.55%
PPAR gamma	+	0.6852	68.52%
Honey bee toxicity	-	0.7308	73.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9152	91.52%

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	98.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.72%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.91%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.64%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.50%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.82%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.52%	98.95%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.19%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.09%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.90%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.21%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.26%	95.17%
CHEMBL3194	P02766	Transthyretin	86.16%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.74%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.38%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.48%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.36%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.87%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.19%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.68%	97.09%

Plants that contains it

• Aglaia elaeagnoidea
• Allocasuarina verticillata
• Alnus sieboldiana
• Aristolochia littoralis
• Astragalus gummifer
• Cardiospermum halicacabum
• Centaurea nigrescens
• Cirsium japonicum
• Coreopsis fasciculata
• Crepis foetida
• Crinum viviparum
• Cuphea carthagenensis
• Dioscoreophyllum cumminsii
• Dorstenia lindeniana
• Erigeron canadensis
• Euphorbia segetalis
• Garcinia celebica
• Lagerstroemia speciosa
• Liquidambar formosana
• Lonicera caerulea
• Osbeckia chinensis
• Ozoroa insignis
• Parastrephia lepidophylla
• Penstemon secundiflorus
• Phedimus kamtschaticus
• Phlogacanthus thyrsiformis
• Phytolacca acinosa
• Piper arboreum
• Pleroma semidecandrum
• Pouzolzia occidentalis
• Punica granatum
• Quercus salicina
• Ruta microcarpa
• Selinum carvifolium
• Sidastrum multiflorum
• Stachyurus praecox
• Syncolostemon parviflorus
• Thuja plicata
• Triglochin maritima
• Urtica triangularis
• Zanthoxylum schreberi

Cross-Links

• PubChem: 17999934
• NPASS: NPC86133
• LOTUS: LTS0268767
• wikiData: Q105168014