[(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]-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: bc300f29-eebb-4717-86f6-57f398eb81c4
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8R,9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]-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): CC=C(C)C(=O)C1C(C(C(C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C5=CC=CC=C5)C)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)[C@@H]1[C@@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C5=CC=CC=C5)C)C
• InChI: InChI=1S/C35H38O9/c1-9-18(2)29(36)26-19(3)20(4)30(44-35(37)21-13-11-10-12-14-21)23-16-25-32(43-17-42-25)34(41-8)28(23)27-22(26)15-24(38-5)31(39-6)33(27)40-7/h9-16,19-20,26,30H,17H2,1-8H3/b18-9+/t19-,20-,26-,30-/m1/s1
• InChI Key: PAXYJONJODVBCT-ZLJVZANUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₈O₉
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.25158279 g/mol
• Topological Polar Surface Area (TPSA): 98.80 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.92
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	-	0.5360	53.60%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7070	70.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8622	86.22%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9951	99.51%
P-glycoprotein inhibitior	+	0.9563	95.63%
P-glycoprotein substrate	-	0.6442	64.42%
CYP3A4 substrate	+	0.6695	66.95%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.8904	89.04%
CYP3A4 inhibition	+	0.9296	92.96%
CYP2C9 inhibition	+	0.8636	86.36%
CYP2C19 inhibition	+	0.9266	92.66%
CYP2D6 inhibition	-	0.6535	65.35%
CYP1A2 inhibition	+	0.6044	60.44%
CYP2C8 inhibition	+	0.8256	82.56%
CYP inhibitory promiscuity	+	0.9321	93.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Non-required	0.4275	42.75%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.7818	78.18%
Skin corrosion	-	0.9666	96.66%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7986	79.86%
Micronuclear	+	0.7674	76.74%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.5460	54.60%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7624	76.24%
Acute Oral Toxicity (c)	III	0.4383	43.83%
Estrogen receptor binding	+	0.8669	86.69%
Androgen receptor binding	+	0.7101	71.01%
Thyroid receptor binding	+	0.6911	69.11%
Glucocorticoid receptor binding	+	0.8679	86.79%
Aromatase binding	-	0.5776	57.76%
PPAR gamma	+	0.7270	72.70%
Honey bee toxicity	-	0.7432	74.32%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9935	99.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.32%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL240	Q12809	HERG	95.01%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.09%	95.56%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	94.07%	89.44%
CHEMBL2535	P11166	Glucose transporter	92.79%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.87%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.49%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.33%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	86.80%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.65%	99.17%
CHEMBL5028	O14672	ADAM10	84.69%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.56%	96.77%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.97%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.39%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.58%	97.14%
CHEMBL2581	P07339	Cathepsin D	80.04%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.00%	97.21%

Plants that contains it

• Schisandra propinqua

Cross-Links

• PubChem: 45268362
• LOTUS: LTS0003606
• wikiData: Q105204944