7,8,9,12,13,14,25,26,27,30,31,32,35,44,47-Pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,42,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.041,46.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,46-hexadecaene-4,17,22,36,52,55-hexone

Details

• Internal ID: 3eb39d9b-2b29-418b-8f3e-68a3f8694c63
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: 7,8,9,12,13,14,25,26,27,30,31,32,35,44,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,42,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.041,46.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,46-hexadecaene-4,17,22,36,52,55-hexone
• InChI: InChI=1S/C55H36O31/c56-14-1-9(2-15(57)34(14)63)45-19(61)3-10-20(81-45)7-21-26(33(10)62)31-47-48-46-22(8-80-50(75)11-4-16(58)35(64)38(67)23(11)24-12(52(77)83-46)5-17(59)36(65)39(24)68)82-51(76)13-6-18(60)37(66)40(69)25(13)27-29(53(78)85-48)28(42(71)44(73)41(27)70)30-32(54(79)84-47)55(31,86-21)49(74)43(30)72/h1-2,4-7,19,22,31-32,45-48,56-73H,3,8H2
• InChI Key: AULBOXDGSVHFPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₃₆O₃₁
• Molecular Weight: 1192.90 g/mol
• Exact Mass: 1192.12405435 g/mol
• Topological Polar Surface Area (TPSA): 531.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 31
• H-Bond Donor: 18
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9560	95.60%
Caco-2	-	0.8729	87.29%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7346	73.46%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8115	81.15%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7245	72.45%
P-glycoprotein inhibitior	+	0.7287	72.87%
P-glycoprotein substrate	+	0.6775	67.75%
CYP3A4 substrate	+	0.7075	70.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8221	82.21%
CYP3A4 inhibition	-	0.8542	85.42%
CYP2C9 inhibition	-	0.5345	53.45%
CYP2C19 inhibition	-	0.6880	68.80%
CYP2D6 inhibition	-	0.8334	83.34%
CYP1A2 inhibition	-	0.8209	82.09%
CYP2C8 inhibition	+	0.7812	78.12%
CYP inhibitory promiscuity	-	0.8650	86.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5428	54.28%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.7242	72.42%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3610	36.10%
Micronuclear	+	0.8033	80.33%
Hepatotoxicity	+	0.5264	52.64%
skin sensitisation	-	0.7792	77.92%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5810	58.10%
Acute Oral Toxicity (c)	III	0.3619	36.19%
Estrogen receptor binding	+	0.7802	78.02%
Androgen receptor binding	+	0.7723	77.23%
Thyroid receptor binding	+	0.5281	52.81%
Glucocorticoid receptor binding	-	0.4789	47.89%
Aromatase binding	+	0.6039	60.39%
PPAR gamma	+	0.7517	75.17%
Honey bee toxicity	-	0.6352	63.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9730	97.30%

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	99.84%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.79%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.43%	98.95%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	94.21%	96.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.81%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.41%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.94%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.86%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.61%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.54%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.55%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.39%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.27%	100.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.38%	96.37%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.73%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.72%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.53%	96.38%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.78%	85.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.51%	94.00%
CHEMBL4530	P00488	Coagulation factor XIII	83.47%	96.00%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	83.19%	96.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.22%	92.88%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.00%	96.12%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.81%	91.38%
CHEMBL236	P41143	Delta opioid receptor	80.30%	99.35%
CHEMBL2535	P11166	Glucose transporter	80.25%	98.75%
CHEMBL1902	P62942	FK506-binding protein 1A	80.00%	97.05%

Plants that contains it

• Psidium guajava

Cross-Links

• PubChem: 162907897
• LOTUS: LTS0230344
• wikiData: Q104918993