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CID 16173389

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 679621b1-7cf2-4577-ae8a-2c61531431cc
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)OC6=C(C(=C(C=C6C(=O)OC7C8C(C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)OC7OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)OC6=C(C(=C(C=C6C(=O)OC7C8C(C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)OC7OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)107-55-34-13-103-62(97)17-7-28(75)42(82)48(88)35(17)36-19(9-30(77)43(83)49(36)89)65(100)109-57(55)58(68(106-34)112-61(96)16-5-26(73)41(81)27(74)6-16)110-66(101)21-10-31(78)45(85)52(92)54(21)104-32-11-20-38(51(91)46(32)86)37-18(8-29(76)44(84)50(37)90)64(99)108-56-47(87)33(12-102-63(20)98)105-67(53(56)93)111-60(95)15-3-24(71)40(80)25(72)4-15/h1-11,33-34,47,53,55-58,67-93H,12-13H2
InChI Key JHMRTMJKPGKKLL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C68H50O44
Molecular Weight 1571.10 g/mol
Exact Mass 1570.1674948 g/mol
Topological Polar Surface Area (TPSA) 744.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.77
H-Bond Acceptor 44
H-Bond Donor 25
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 16173389

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5704 57.04%
Caco-2 - 0.8566 85.66%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5625 56.25%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.7322 73.22%
OATP1B3 inhibitior + 0.9373 93.73%
MATE1 inhibitior - 0.5200 52.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9031 90.31%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.5625 56.25%
CYP3A4 substrate + 0.6792 67.92%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.8430 84.30%
CYP3A4 inhibition - 0.9347 93.47%
CYP2C9 inhibition - 0.9044 90.44%
CYP2C19 inhibition - 0.7956 79.56%
CYP2D6 inhibition - 0.9541 95.41%
CYP1A2 inhibition - 0.8678 86.78%
CYP2C8 inhibition + 0.7724 77.24%
CYP inhibitory promiscuity - 0.9412 94.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6614 66.14%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.8157 81.57%
Skin corrosion - 0.9533 95.33%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7630 76.30%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.6927 69.27%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8998 89.98%
Acute Oral Toxicity (c) III 0.4615 46.15%
Estrogen receptor binding + 0.7078 70.78%
Androgen receptor binding + 0.7115 71.15%
Thyroid receptor binding + 0.5934 59.34%
Glucocorticoid receptor binding + 0.6250 62.50%
Aromatase binding + 0.6422 64.22%
PPAR gamma + 0.7415 74.15%
Honey bee toxicity - 0.7378 73.78%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8833 88.33%

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 99.01% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.02% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.87% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.55% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.42% 99.17%
CHEMBL2581 P07339 Cathepsin D 89.38% 98.95%
CHEMBL3194 P02766 Transthyretin 88.68% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 88.51% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.02% 95.56%
CHEMBL4208 P20618 Proteasome component C5 87.10% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.09% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.08% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.00% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.50% 95.64%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.45% 95.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.88% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.54% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 84.99% 94.73%
CHEMBL2535 P11166 Glucose transporter 84.85% 98.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.48% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.79% 97.21%
CHEMBL4530 P00488 Coagulation factor XIII 83.46% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.19% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.17% 95.78%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.55% 98.75%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.33% 94.42%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.02% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.81% 95.50%

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.
Euphorbia tirucalli

Cross-Links

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PubChem 16173389
LOTUS LTS0087030
wikiData Q105128090