[(1S,2R,20R,22S,31S,32S,39R)-7,8,9,12,13,14,27,28,33,33-decahydroxy-4,17,24,34,37-pentaoxo-3,18,21,23,38,40-hexaoxaoctacyclo[20.16.1.129,32.02,20.05,10.011,16.025,30.031,36]tetraconta-5,7,9,11,13,15,25,27,29,35-decaen-39-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 80b6c831-cc65-44e9-b74d-b97b86976b9f
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1S,2R,20R,22S,31S,32S,39R)-7,8,9,12,13,14,27,28,33,33-decahydroxy-4,17,24,34,37-pentaoxo-3,18,21,23,38,40-hexaoxaoctacyclo[20.16.1.129,32.02,20.05,10.011,16.025,30.031,36]tetraconta-5,7,9,11,13,15,25,27,29,35-decaen-39-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)35(54)66-33-32-30-18(7-61-36(55)9-3-15(44)25(49)28(52)20(9)21-10(37(56)64-30)4-16(45)26(50)29(21)53)62-40(33)67-39(58)11-5-17(46)27(51)31-22(11)23-12(38(57)65-32)6-19(47)41(59,60)34(23)63-31/h1-6,18,23,30,32-34,40,42-46,48-53,59-60H,7H2/t18-,23-,30-,32+,33-,34+,40+/m1/s1
• InChI Key: IGGHLCVUAYAHMJ-SXMJCMORSA-N
• Popularity: 2 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): 430.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.42
• H-Bond Acceptor: 26
• H-Bond Donor: 13
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8547	85.47%
Caco-2	-	0.8847	88.47%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7432	74.32%
OATP2B1 inhibitior	-	0.7108	71.08%
OATP1B1 inhibitior	+	0.7422	74.22%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8852	88.52%
P-glycoprotein inhibitior	+	0.7364	73.64%
P-glycoprotein substrate	+	0.5806	58.06%
CYP3A4 substrate	+	0.6905	69.05%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.7307	73.07%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5264	52.64%
CYP2D6 inhibition	-	0.7981	79.81%
CYP1A2 inhibition	-	0.7047	70.47%
CYP2C8 inhibition	+	0.7405	74.05%
CYP inhibitory promiscuity	-	0.6465	64.65%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5521	55.21%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.8895	88.95%
Skin irritation	-	0.7360	73.60%
Skin corrosion	-	0.9338	93.38%
Ames mutagenesis	+	0.5628	56.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.6883	68.83%
Micronuclear	+	0.8033	80.33%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.7314	73.14%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8091	80.91%
Acute Oral Toxicity (c)	III	0.4434	44.34%
Estrogen receptor binding	+	0.7984	79.84%
Androgen receptor binding	+	0.7623	76.23%
Thyroid receptor binding	+	0.5215	52.15%
Glucocorticoid receptor binding	+	0.5998	59.98%
Aromatase binding	+	0.5415	54.15%
PPAR gamma	+	0.7476	74.76%
Honey bee toxicity	-	0.7381	73.81%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9798	97.98%

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	99.52%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.59%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.23%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.34%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.63%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.04%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.44%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.39%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.83%	94.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.78%	96.00%
CHEMBL4530	P00488	Coagulation factor XIII	86.59%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.62%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.44%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.66%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.69%	100.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.07%	80.78%
CHEMBL5255	O00206	Toll-like receptor 4	81.92%	92.50%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.90%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.09%	99.15%
CHEMBL3194	P02766	Transthyretin	80.43%	90.71%

Plants that contains it

• Euphorbia helioscopia

Cross-Links

• PubChem: 101597199
• LOTUS: LTS0157294
• wikiData: Q105112588