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Camelliatannin C

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 8f64fb3b-f2df-4b65-94b0-be97c7d7b11d
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name 10-[11-[[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-hydroxymethyl]-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]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
SMILES (Canonical) C1C(C(OC2=C1C(=C(C(=C2)O)C(C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=C(C(=C2)O)C(C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
InChI InChI=1S/C49H38O28/c50-17-2-1-11(3-18(17)51)42-24(57)4-12-26(74-42)9-19(52)31(32(12)59)41(68)44-45(77-49(72)16-8-23(56)36(63)40(67)30(16)29-15(48(71)76-44)7-22(55)35(62)39(29)66)43-25(58)10-73-46(69)13-5-20(53)33(60)37(64)27(13)28-14(47(70)75-43)6-21(54)34(61)38(28)65/h1-3,5-9,24-25,41-45,50-68H,4,10H2
InChI Key CAHWVGJOCMGFBC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H38O28
Molecular Weight 1074.80 g/mol
Exact Mass 1074.15496055 g/mol
Topological Polar Surface Area (TPSA) 499.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 28
H-Bond Donor 19
Rotatable Bonds 4

Synonyms

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DTXSID901098469
154524-52-4
D-Glucitol, 1-C-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-6-yl]-, cyclic 2,3:4,6-bis[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate], (1S)-

2D Structure

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2D Structure of Camelliatannin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7661 76.61%
Caco-2 - 0.8796 87.96%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5499 54.99%
OATP2B1 inhibitior - 0.5723 57.23%
OATP1B1 inhibitior + 0.8557 85.57%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7125 71.25%
P-glycoprotein inhibitior + 0.7137 71.37%
P-glycoprotein substrate - 0.5583 55.83%
CYP3A4 substrate + 0.6471 64.71%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.7081 70.81%
CYP3A4 inhibition - 0.9305 93.05%
CYP2C9 inhibition - 0.9568 95.68%
CYP2C19 inhibition - 0.9627 96.27%
CYP2D6 inhibition - 0.9648 96.48%
CYP1A2 inhibition - 0.9558 95.58%
CYP2C8 inhibition + 0.5557 55.57%
CYP inhibitory promiscuity - 0.9805 98.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7235 72.35%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.8952 89.52%
Skin irritation - 0.7510 75.10%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6753 67.53%
Micronuclear + 0.8033 80.33%
Hepatotoxicity - 0.7323 73.23%
skin sensitisation - 0.8736 87.36%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7376 73.76%
Acute Oral Toxicity (c) IV 0.3839 38.39%
Estrogen receptor binding + 0.7529 75.29%
Androgen receptor binding + 0.7473 74.73%
Thyroid receptor binding + 0.5205 52.05%
Glucocorticoid receptor binding - 0.5522 55.22%
Aromatase binding + 0.5355 53.55%
PPAR gamma + 0.7164 71.64%
Honey bee toxicity - 0.7273 72.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8690 86.90%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 99.83% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.80% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.08% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.64% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.60% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.62% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.70% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.18% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.67% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.27% 96.09%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 90.17% 96.37%
CHEMBL3401 O75469 Pregnane X receptor 87.73% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.46% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.92% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.79% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.77% 93.40%
CHEMBL4208 P20618 Proteasome component C5 85.33% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.61% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.82% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.37% 100.00%
CHEMBL2535 P11166 Glucose transporter 80.34% 98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Camellia japonica
Juglans regia
Stachyurus praecox

Cross-Links

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PubChem 131753129
LOTUS LTS0066044
wikiData Q104951387