Camelliatannin D

Details

• Internal ID: c73a89f1-a6a1-467e-8ed5-360a8ec548ed
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-12-yl] 2-[[10-[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-11-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3,4,16,17,18-pentahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C83H62O50/c84-27-2-1-17(3-28(27)85)67-38(95)6-19-40(125-67)14-29(86)49(50(19)97)65(112)71-72(69-39(96)15-123-76(115)20-7-32(89)52(99)59(106)43(20)45-22(78(117)128-69)9-34(91)54(101)61(45)108)132-80(119)24-11-36(93)56(103)63(110)47(24)48-25(81(120)130-71)13-41(58(105)64(48)111)126-68-26(12-37(94)57(104)66(68)113)82(121)133-74-73(131-75(114)18-4-30(87)51(98)31(88)5-18)70-42(127-83(74)122)16-124-77(116)21-8-33(90)53(100)60(107)44(21)46-23(79(118)129-70)10-35(92)55(102)62(46)109/h1-5,7-14,38-39,42,65,67,69-74,83-113,122H,6,15-16H2
• InChI Key: HQDHUGSORVCVJK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₃H₆₂O₅₀
• Molecular Weight: 1859.30 g/mol
• Exact Mass: 1858.2308829 g/mol
• Topological Polar Surface Area (TPSA): 865.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 50
• H-Bond Donor: 31
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8556	85.56%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5202	52.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7833	78.33%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9042	90.42%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.7066	70.66%
CYP3A4 substrate	+	0.7225	72.25%
CYP2C9 substrate	-	0.8001	80.01%
CYP2D6 substrate	-	0.8290	82.90%
CYP3A4 inhibition	-	0.9446	94.46%
CYP2C9 inhibition	-	0.9265	92.65%
CYP2C19 inhibition	-	0.9079	90.79%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	-	0.9266	92.66%
CYP2C8 inhibition	+	0.8314	83.14%
CYP inhibitory promiscuity	-	0.9564	95.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6466	64.66%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.8243	82.43%
Skin corrosion	-	0.9522	95.22%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7670	76.70%
Micronuclear	+	0.7733	77.33%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9022	90.22%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8410	84.10%
Acute Oral Toxicity (c)	III	0.4462	44.62%
Estrogen receptor binding	+	0.6407	64.07%
Androgen receptor binding	+	0.7452	74.52%
Thyroid receptor binding	+	0.6552	65.52%
Glucocorticoid receptor binding	+	0.6767	67.67%
Aromatase binding	+	0.6488	64.88%
PPAR gamma	+	0.7612	76.12%
Honey bee toxicity	-	0.6519	65.19%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8730	87.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.96%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.78%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	96.13%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.69%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.35%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.01%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.96%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.88%	83.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.16%	97.21%
CHEMBL2581	P07339	Cathepsin D	91.88%	98.95%
CHEMBL3194	P02766	Transthyretin	91.44%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	90.61%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.43%	99.23%
CHEMBL4208	P20618	Proteasome component C5	90.25%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.86%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.71%	98.75%
CHEMBL220	P22303	Acetylcholinesterase	88.62%	94.45%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.51%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.73%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.61%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.20%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.77%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.68%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.59%	94.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.27%	96.37%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.86%	95.56%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.20%	97.31%
CHEMBL3401	O75469	Pregnane X receptor	84.15%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.56%	93.40%
CHEMBL340	P08684	Cytochrome P450 3A4	81.76%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.13%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.70%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.58%	96.95%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.55%	95.78%

Plants that contains it

• Camellia japonica

Cross-Links

• PubChem: 131753139
• LOTUS: LTS0269146
• wikiData: Q105032196