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Vxvqhkngdghvca-jsujqsfvsa-

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 784dced9-c5e2-45e7-b622-6a6e4271409b
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[(1R,19R,21S,22R,23R)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-23-(7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carbonyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H32O30/c48-15-1-9(2-16(49)27(15)54)42(66)77-47-36(63)40-39(75-45(69)12-5-20(53)38-26(12)25-11(44(68)74-38)4-18(51)29(56)33(25)60)22(73-47)8-71-43(67)10-3-17(50)28(55)32(59)23(10)24-13(46(70)76-40)7-21(31(58)34(24)61)72-37-14(41(64)65)6-19(52)30(57)35(37)62/h1-4,6-7,12,22,36,39-40,47-52,54-63H,5,8H2,(H,64,65)/t12?,22-,36-,39-,40-,47+/m1/s1
InChI Key VXVQHKNGDGHVCA-JSUJQSFVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H32O30
Molecular Weight 1076.70 g/mol
Exact Mass 1076.09783960 g/mol
Topological Polar Surface Area (TPSA) 508.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.75
H-Bond Acceptor 29
H-Bond Donor 16
Rotatable Bonds 7

Synonyms

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VXVQHKNGDGHVCA-JSUJQSFVSA-
InChI=1/C47H32O30/c48-15-1-9(2-16(49)27(15)54)42(66)77-47-36(63)40-39(75-45(69)12-5-20(53)38-26(12)25-11(44(68)74-38)4-18(51)29(56)33(25)60)22(73-47)8-71-43(67)10-3-17(50)28(55)32(59)23(10)24-13(46(70)76-40)7-21(31(58)34(24)61)72-37-14(41(64)65)6-19(52)30

2D Structure

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2D Structure of Vxvqhkngdghvca-jsujqsfvsa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6976 69.76%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6618 66.18%
OATP2B1 inhibitior - 0.7110 71.10%
OATP1B1 inhibitior + 0.7795 77.95%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7341 73.41%
P-glycoprotein inhibitior + 0.7358 73.58%
P-glycoprotein substrate + 0.7321 73.21%
CYP3A4 substrate + 0.7018 70.18%
CYP2C9 substrate + 0.8116 81.16%
CYP2D6 substrate - 0.8579 85.79%
CYP3A4 inhibition - 0.7991 79.91%
CYP2C9 inhibition - 0.8089 80.89%
CYP2C19 inhibition - 0.7246 72.46%
CYP2D6 inhibition - 0.9075 90.75%
CYP1A2 inhibition - 0.7403 74.03%
CYP2C8 inhibition + 0.8603 86.03%
CYP inhibitory promiscuity - 0.8636 86.36%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6605 66.05%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8940 89.40%
Skin irritation - 0.7689 76.89%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7050 70.50%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.5677 56.77%
skin sensitisation - 0.8055 80.55%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9600 96.00%
Acute Oral Toxicity (c) III 0.5172 51.72%
Estrogen receptor binding + 0.7875 78.75%
Androgen receptor binding + 0.7714 77.14%
Thyroid receptor binding + 0.5232 52.32%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5691 56.91%
PPAR gamma + 0.7130 71.30%
Honey bee toxicity - 0.6707 67.07%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9039 90.39%

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 99.46% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.83% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.89% 96.21%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 94.73% 94.42%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 94.46% 83.00%
CHEMBL2581 P07339 Cathepsin D 92.71% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.57% 99.17%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 92.40% 95.52%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 91.61% 97.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.36% 99.23%
CHEMBL3194 P02766 Transthyretin 91.22% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.21% 99.15%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.64% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.82% 95.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.73% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.82% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.66% 95.89%
CHEMBL2535 P11166 Glucose transporter 88.49% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.46% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.30% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.13% 93.00%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 86.87% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.00% 92.62%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.97% 95.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.56% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 82.52% 91.19%
CHEMBL1811 P34995 Prostanoid EP1 receptor 81.71% 95.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.51% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.14% 96.95%

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.
Mallotus repandus

Cross-Links

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PubChem 16170978
LOTUS LTS0168822
wikiData Q105298787