[(2S,8'S,10'S,11'R)-3',14'-dihydroxy-4',5',15',16'-tetramethoxy-10'-methyl-11'-[(Z)-2-methylbut-2-enoyl]oxyspiro[oxirane-2,9'-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene]-8'-yl] benzoate

Details

• Internal ID: f9bb2038-358b-4cc8-9654-8a4d78aee974
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2S,8'S,10'S,11'R)-3',14'-dihydroxy-4',5',15',16'-tetramethoxy-10'-methyl-11'-[(Z)-2-methylbut-2-enoyl]oxyspiro[oxirane-2,9'-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene]-8'-yl] benzoate
• InChI: InChI=1S/C34H36O11/c1-8-17(2)32(37)44-27-18(3)34(16-43-34)31(45-33(38)19-12-10-9-11-13-19)21-15-23(39-4)29(41-6)26(36)24(21)25-20(27)14-22(35)28(40-5)30(25)42-7/h8-15,18,27,31,35-36H,16H2,1-7H3/b17-8-/t18-,27+,31-,34+/m0/s1
• InChI Key: WEMSCNLCOQLJOQ-HPTXWLEFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₆O₁₁
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.22576196 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.67
• H-Bond Acceptor: 11
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	-	0.6975	69.75%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6473	64.73%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8251	82.51%
OATP1B3 inhibitior	+	0.8919	89.19%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9798	97.98%
P-glycoprotein inhibitior	+	0.8956	89.56%
P-glycoprotein substrate	+	0.5312	53.12%
CYP3A4 substrate	+	0.6658	66.58%
CYP2C9 substrate	-	0.6090	60.90%
CYP2D6 substrate	-	0.8508	85.08%
CYP3A4 inhibition	-	0.8683	86.83%
CYP2C9 inhibition	-	0.6958	69.58%
CYP2C19 inhibition	-	0.5439	54.39%
CYP2D6 inhibition	-	0.8415	84.15%
CYP1A2 inhibition	+	0.5502	55.02%
CYP2C8 inhibition	+	0.8499	84.99%
CYP inhibitory promiscuity	-	0.6093	60.93%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6062	60.62%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8848	88.48%
Skin irritation	-	0.7439	74.39%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6879	68.79%
Micronuclear	+	0.6574	65.74%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7442	74.42%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7252	72.52%
Acute Oral Toxicity (c)	III	0.4782	47.82%
Estrogen receptor binding	+	0.8364	83.64%
Androgen receptor binding	+	0.7122	71.22%
Thyroid receptor binding	+	0.6651	66.51%
Glucocorticoid receptor binding	+	0.8392	83.92%
Aromatase binding	+	0.6090	60.90%
PPAR gamma	+	0.7454	74.54%
Honey bee toxicity	-	0.7188	71.88%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9949	99.49%

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	99.55%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.29%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.11%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.67%	89.00%
CHEMBL2535	P11166	Glucose transporter	91.17%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.24%	99.17%
CHEMBL4302	P08183	P-glycoprotein 1	89.58%	92.98%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.16%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.98%	99.23%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.33%	89.44%
CHEMBL340	P08684	Cytochrome P450 3A4	83.69%	91.19%
CHEMBL4208	P20618	Proteasome component C5	83.42%	90.00%
CHEMBL5028	O14672	ADAM10	82.68%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.27%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.89%	95.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.44%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.44%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.41%	83.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.14%	97.14%

Plants that contains it

• Kadsura renchangiana

Cross-Links

• PubChem: 102073773
• LOTUS: LTS0047238
• wikiData: Q105303156