Cocciferin T1

Details

• Internal ID: 7b633ef5-b3ab-41d3-9e17-af8ab781744c
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2S,3S,4R,5S,6S)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 2-[[(10S,11R,12R,13S,15R)-13-[2-[[(11R,12S)-12-[(10R,11S)-11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C116H82O74/c117-21-60-94(182-111(169)33-15-53(132)76(144)84(152)64(33)63-31(109(167)178-60)13-51(130)75(143)83(63)151)93-57(136)22-173-107(165)35-19-58(81(149)87(155)67(35)65-32(110(168)181-93)14-52(131)77(145)85(65)153)177-92-38(18-56(135)80(148)90(92)158)114(172)190-116-100(188-105(163)29-9-47(126)73(141)48(127)10-29)97(185-102(160)26-3-41(120)70(138)42(121)4-26)95-62(180-116)24-175-108(166)36-20-59(82(150)88(156)68(36)66-34(112(170)183-95)16-54(133)78(146)86(66)154)176-91-37(17-55(134)79(147)89(91)157)113(171)184-96-61(23-174-101(159)25-1-39(118)69(137)40(119)2-25)179-115(189-106(164)30-11-49(128)74(142)50(129)12-30)99(187-104(162)28-7-45(124)72(140)46(125)8-28)98(96)186-103(161)27-5-43(122)71(139)44(123)6-27/h1-21,57,60-62,93-100,115-116,118-158H,22-24H2/t57-,60-,61+,62-,93+,94+,95+,96+,97-,98-,99+,100-,115+,116+/m1/s1
• InChI Key: HOONBGSUFQOYJH-MLSUQENUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁₆H₈₂O₇₄
• Molecular Weight: 2659.80 g/mol
• Exact Mass: 2659.2686893 g/mol
• Topological Polar Surface Area (TPSA): 1250.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.66
• H-Bond Acceptor: 74
• H-Bond Donor: 41
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6000	60.00%
Caco-2	-	0.8549	85.49%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5779	57.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3294	32.94%
OATP1B3 inhibitior	+	0.8697	86.97%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9502	95.02%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.6466	64.66%
CYP3A4 substrate	+	0.7066	70.66%
CYP2C9 substrate	-	0.8040	80.40%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.8949	89.49%
CYP2C9 inhibition	-	0.9186	91.86%
CYP2C19 inhibition	-	0.9172	91.72%
CYP2D6 inhibition	-	0.9404	94.04%
CYP1A2 inhibition	-	0.9399	93.99%
CYP2C8 inhibition	+	0.8032	80.32%
CYP inhibitory promiscuity	-	0.8763	87.63%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6779	67.79%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.8394	83.94%
Skin corrosion	-	0.9571	95.71%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7759	77.59%
Micronuclear	+	0.7533	75.33%
Hepatotoxicity	-	0.7601	76.01%
skin sensitisation	-	0.8783	87.83%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.9155	91.55%
Acute Oral Toxicity (c)	III	0.5531	55.31%
Estrogen receptor binding	+	0.6480	64.80%
Androgen receptor binding	+	0.7361	73.61%
Thyroid receptor binding	+	0.7009	70.09%
Glucocorticoid receptor binding	+	0.7291	72.91%
Aromatase binding	+	0.7040	70.40%
PPAR gamma	+	0.7746	77.46%
Honey bee toxicity	-	0.7153	71.53%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8625	86.25%

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	98.80%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.69%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	98.35%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.21%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.14%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.98%	89.34%
CHEMBL220	P22303	Acetylcholinesterase	91.63%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.12%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.08%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.82%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.64%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	90.62%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.81%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.76%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.66%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.34%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.25%	97.09%
CHEMBL3194	P02766	Transthyretin	88.56%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.69%	80.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.38%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.08%	92.62%
CHEMBL3891	P07384	Calpain 1	85.01%	93.04%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.79%	98.75%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.26%	83.57%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.05%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.05%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.94%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.77%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.51%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.29%	92.50%
CHEMBL2581	P07339	Cathepsin D	82.94%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.90%	97.21%
CHEMBL2535	P11166	Glucose transporter	80.29%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.21%	100.00%

Plants that contains it

• Quercus coccifera

Cross-Links

• PubChem: 163104312
• LOTUS: LTS0008018
• wikiData: Q105031432