[2,3-Dihydroxy-5-[(6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl)oxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: b223e7a3-eb38-4b1b-adae-be47f46dfa6c
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [2,3-dihydroxy-5-[(6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl)oxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)O
• InChI: InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)40)30(48)53-17-4-9(3-14(37)22(17)41)31(49)56-34-28(47)29-25(44)18(54-34)7-52-32(50)10-5-15(38)23(42)26(45)19(10)20-11(33(51)55-29)6-16(39)24(43)27(20)46/h1-6,18,25,28-29,34-47H,7H2
• InChI Key: OBPRCJGQRWSUMY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆O₂₂
• Molecular Weight: 786.60 g/mol
• Exact Mass: 786.09157245 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.33
• H-Bond Acceptor: 22
• H-Bond Donor: 13
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6364	63.64%
Caco-2	-	0.8894	88.94%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5868	58.68%
OATP2B1 inhibitior	-	0.5714	57.14%
OATP1B1 inhibitior	+	0.7535	75.35%
OATP1B3 inhibitior	+	0.9166	91.66%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6197	61.97%
P-glycoprotein inhibitior	+	0.7134	71.34%
P-glycoprotein substrate	-	0.6090	60.90%
CYP3A4 substrate	+	0.6373	63.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8374	83.74%
CYP3A4 inhibition	-	0.9116	91.16%
CYP2C9 inhibition	-	0.9083	90.83%
CYP2C19 inhibition	-	0.8377	83.77%
CYP2D6 inhibition	-	0.9575	95.75%
CYP1A2 inhibition	-	0.8596	85.96%
CYP2C8 inhibition	+	0.6903	69.03%
CYP inhibitory promiscuity	-	0.9485	94.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7032	70.32%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8772	87.72%
Skin irritation	-	0.7789	77.89%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3608	36.08%
Micronuclear	+	0.7833	78.33%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8461	84.61%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8903	89.03%
Acute Oral Toxicity (c)	III	0.4887	48.87%
Estrogen receptor binding	+	0.7403	74.03%
Androgen receptor binding	+	0.6818	68.18%
Thyroid receptor binding	+	0.5197	51.97%
Glucocorticoid receptor binding	-	0.4742	47.42%
Aromatase binding	+	0.5660	56.60%
PPAR gamma	+	0.7101	71.01%
Honey bee toxicity	-	0.6521	65.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5651	56.51%
Fish aquatic toxicity	+	0.8983	89.83%

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	98.78%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.34%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.44%	94.00%
CHEMBL3194	P02766	Transthyretin	90.66%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.53%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.23%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.04%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.81%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.49%	99.17%
CHEMBL2535	P11166	Glucose transporter	85.66%	98.75%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.80%	95.78%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.57%	96.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.24%	96.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.34%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.16%	92.62%
CHEMBL1951	P21397	Monoamine oxidase A	80.66%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	80.53%	91.19%

Plants that contains it

• Mallotus japonicus

Cross-Links

• PubChem: 14429424
• LOTUS: LTS0022927
• wikiData: Q105189112