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Oenotherin T1

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 294f3894-14cb-4dfd-842a-8a73eeade7ff
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1R,2S)-1-[(10S,11R)-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-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11R,12R,13R,14R,20R,25S,39S,40R,41S,42S)-11,39-diformyl-4,5,6,14,24,24,25,28,32,33,34,42,49,50,53,54-hexadecahydroxy-9,17,23,37,45,57,60-heptaoxo-12,40-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,26,30,38,44,58,61-nonaoxadecacyclo[39.13.4.213,21.118,29.03,8.019,27.020,25.031,36.046,51.052,56]henhexaconta-1(54),3,5,7,18(59),19(27),21,28,31,33,35,46,48,50,52,55-hexadecaen-48-yl]oxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC(C(COC(=O)C6=CC(=C(C(=C65)O)O)OC7=C(C(=C(C=C7C(=O)OC(C=O)C(C8C(COC(=O)C9=CC(=C(C(=C9C3=C(C(=C(C=C3C(=O)O8)O)O)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C(C(OC(=O)C3=CC(=C(C(=C3OC3=C(C4=C(C5C(=CC(=O)C(C5(O4)O)(O)O)C(=O)O2)C(=C3)C(=O)O1)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O
SMILES (Isomeric) C1[C@H]([C@@H]2[C@H]([C@@H](OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)O[C@@H]([C@H](COC(=O)C6=CC(=C(C(=C65)O)O)OC7=C(C(=C(C=C7C(=O)O[C@H](C=O)[C@@H]([C@@H]8[C@@H](COC(=O)C9=CC(=C(C(=C9C3=C(C(=C(C=C3C(=O)O8)O)O)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)[C@H]([C@H](OC(=O)C3=CC(=C(C(=C3OC3=C(C4=C([C@@H]5C(=CC(=O)C([C@]5(O4)O)(O)O)C(=O)O2)C(=C3)C(=O)O1)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O
InChI InChI=1S/C102H72O67/c103-16-51(85(166-89(139)22-1-34(106)61(121)35(107)2-22)82-45(117)19-154-92(142)25-7-40(112)64(124)72(132)55(25)56-26(95(145)163-82)8-41(113)65(125)73(56)133)160-98(148)31-9-42(114)66(126)76(136)79(31)157-48-12-27-57(74(134)69(48)129)58-28-13-49(70(130)75(58)135)158-80-32(10-43(115)67(127)77(80)137)99(149)162-53(18-105)87(168-91(141)24-5-38(110)63(123)39(111)6-24)84-47(119)21-156-94(144)29-14-50(71(131)88-59(29)60-30(97(147)165-84)15-54(120)101(151,152)102(60,153)169-88)159-81-33(11-44(116)68(128)78(81)138)100(150)161-52(17-104)86(83(164-96(28)146)46(118)20-155-93(27)143)167-90(140)23-3-36(108)62(122)37(109)4-23/h1-18,45-47,51-53,60,82-87,106-119,121-138,151-153H,19-21H2/t45-,46+,47-,51-,52-,53+,60+,82+,83+,84-,85+,86+,87+,102+/m1/s1
InChI Key VOCXIVHLNPTMST-NKFXKWMESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C102H72O67
Molecular Weight 2369.60 g/mol
Exact Mass 2369.2260366 g/mol
Topological Polar Surface Area (TPSA) 1130.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.03
H-Bond Acceptor 67
H-Bond Donor 35
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Oenotherin T1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9022 90.22%
Caco-2 - 0.8548 85.48%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6779 67.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7731 77.31%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9339 93.39%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.7959 79.59%
CYP3A4 substrate + 0.7474 74.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition - 0.8654 86.54%
CYP2C9 inhibition - 0.5914 59.14%
CYP2C19 inhibition - 0.5999 59.99%
CYP2D6 inhibition - 0.7867 78.67%
CYP1A2 inhibition - 0.7253 72.53%
CYP2C8 inhibition + 0.8616 86.16%
CYP inhibitory promiscuity - 0.7684 76.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4841 48.41%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7588 75.88%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis + 0.5546 55.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7362 73.62%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.6887 68.87%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8861 88.61%
Acute Oral Toxicity (c) III 0.5053 50.53%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.7722 77.22%
Thyroid receptor binding + 0.7919 79.19%
Glucocorticoid receptor binding + 0.8146 81.46%
Aromatase binding + 0.7564 75.64%
PPAR gamma + 0.7865 78.65%
Honey bee toxicity - 0.6039 60.39%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9817 98.17%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.46% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.39% 91.49%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.10% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.82% 83.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 96.65% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.15% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.78% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.86% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.66% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.59% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.85% 99.15%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.43% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.85% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.00% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.80% 95.50%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 90.53% 97.53%
CHEMBL3401 O75469 Pregnane X receptor 90.41% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 90.35% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.97% 98.75%
CHEMBL4302 P08183 P-glycoprotein 1 89.95% 92.98%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.50% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.36% 96.09%
CHEMBL2535 P11166 Glucose transporter 88.64% 98.75%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 88.48% 80.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.72% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.66% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.21% 95.78%
CHEMBL4208 P20618 Proteasome component C5 87.14% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.04% 99.17%
CHEMBL3891 P07384 Calpain 1 84.69% 93.04%
CHEMBL1801 P00747 Plasminogen 83.73% 92.44%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 83.43% 95.44%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.91% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.91% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.83% 92.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.19% 95.56%
CHEMBL4530 P00488 Coagulation factor XIII 80.87% 96.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.76% 97.31%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.62% 94.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.56% 95.89%

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.
Oenothera tetraptera

Cross-Links

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PubChem 154497122
LOTUS LTS0029718
wikiData Q105290114