[(8S,9S,10S,11R)-8-benzoyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate

Details

• Internal ID: 636b35df-1fe9-4aa9-8c09-0de32da2b73b
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8S,9S,10S,11R)-8-benzoyloxy-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
• SMILES (Canonical): CC1C(C2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)O)OCO3)OC(=O)C6=CC=CC=C6
• SMILES (Isomeric): C[C@H]1[C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)O)OCO3)OC(=O)C6=CC=CC=C6
• InChI: InChI=1S/C36H34O11/c1-19-29(46-34(38)20-12-8-6-9-13-20)22-16-25-30(45-18-44-25)28(37)26(22)27-23(17-24(41-3)31(42-4)32(27)43-5)33(36(19,2)40)47-35(39)21-14-10-7-11-15-21/h6-17,19,29,33,37,40H,18H2,1-5H3/t19-,29+,33-,36-/m0/s1
• InChI Key: NODADUFVEVXYDI-YCNQWJLFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₄O₁₁
• Molecular Weight: 642.60 g/mol
• Exact Mass: 642.21011190 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.01
• H-Bond Acceptor: 11
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9303	93.03%
Caco-2	-	0.7355	73.55%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7462	74.62%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8443	84.43%
OATP1B3 inhibitior	+	0.8912	89.12%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9873	98.73%
P-glycoprotein inhibitior	+	0.9055	90.55%
P-glycoprotein substrate	-	0.6007	60.07%
CYP3A4 substrate	+	0.6820	68.20%
CYP2C9 substrate	-	0.6005	60.05%
CYP2D6 substrate	-	0.8313	83.13%
CYP3A4 inhibition	+	0.6224	62.24%
CYP2C9 inhibition	+	0.7121	71.21%
CYP2C19 inhibition	-	0.6025	60.25%
CYP2D6 inhibition	-	0.7597	75.97%
CYP1A2 inhibition	-	0.8258	82.58%
CYP2C8 inhibition	+	0.8388	83.88%
CYP inhibitory promiscuity	+	0.6174	61.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Non-required	0.4080	40.80%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.8917	89.17%
Skin irritation	-	0.7951	79.51%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6444	64.44%
Micronuclear	+	0.7574	75.74%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8204	82.04%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8221	82.21%
Acute Oral Toxicity (c)	III	0.5286	52.86%
Estrogen receptor binding	+	0.8327	83.27%
Androgen receptor binding	+	0.7146	71.46%
Thyroid receptor binding	+	0.6728	67.28%
Glucocorticoid receptor binding	+	0.8292	82.92%
Aromatase binding	+	0.5405	54.05%
PPAR gamma	+	0.7928	79.28%
Honey bee toxicity	-	0.7488	74.88%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5549	55.49%
Fish aquatic toxicity	+	0.9692	96.92%

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	98.88%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.71%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.43%	95.56%
CHEMBL2535	P11166	Glucose transporter	92.92%	98.75%
CHEMBL2581	P07339	Cathepsin D	89.67%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.14%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.11%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.53%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.97%	85.14%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.78%	89.44%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.75%	96.77%
CHEMBL4208	P20618	Proteasome component C5	84.26%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.91%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.22%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.06%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.26%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.63%	97.14%

Plants that contains it

• Kadsura japonica

Cross-Links

• PubChem: 162971133
• LOTUS: LTS0117121
• wikiData: Q105182492