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Bicornin

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 459becbb-bfcb-4818-b51a-0b7525d10f64
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(12R,14S,15R,16R,17R)-4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,18,25-pentaoxahexacyclo[18.9.3.03,8.012,17.024,32.027,31]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2/t26-,38-,40-,41-,48+/m1/s1
InChI Key DOTJYWQAPHIAIF-TWNAEOARSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H32O30
Molecular Weight 1088.70 g/mol
Exact Mass 1088.09783960 g/mol
Topological Polar Surface Area (TPSA) 500.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.76
H-Bond Acceptor 30
H-Bond Donor 16
Rotatable Bonds 6

Synonyms

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DTXSID40745428
CHEBI:180727
124854-12-2
Q4903723
[(12R,14S,15R,16R,17R)-4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,18,25-pentaoxahexacyclo[18.9.3.03,8.012,17.024,32.027,31]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl] 3,4,5-trihydroxybenzoate

2D Structure

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2D Structure of Bicornin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6260 62.60%
Caco-2 - 0.8773 87.73%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.5677 56.77%
OATP1B1 inhibitior + 0.7658 76.58%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.5000 50.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8416 84.16%
P-glycoprotein inhibitior + 0.7556 75.56%
P-glycoprotein substrate + 0.6178 61.78%
CYP3A4 substrate + 0.6725 67.25%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8568 85.68%
CYP3A4 inhibition - 0.8556 85.56%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.8499 84.99%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.8350 83.50%
CYP2C8 inhibition + 0.7712 77.12%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8843 88.43%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.5064 50.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7465 74.65%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9613 96.13%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.8046 80.46%
Androgen receptor binding + 0.7481 74.81%
Thyroid receptor binding + 0.5473 54.73%
Glucocorticoid receptor binding + 0.5934 59.34%
Aromatase binding + 0.5527 55.27%
PPAR gamma + 0.7246 72.46%
Honey bee toxicity - 0.7160 71.60%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8919 89.19%

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 99.56% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.11% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.45% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.20% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.43% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.93% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.84% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.55% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.21% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.64% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.62% 94.42%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.45% 92.62%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.44% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.81% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.47% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.44% 97.09%
CHEMBL2535 P11166 Glucose transporter 82.18% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.99% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.65% 91.19%
CHEMBL3194 P02766 Transthyretin 80.97% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 80.90% 93.18%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.71% 95.58%

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.
There are no matching plants.

Cross-Links

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PubChem 71308161
LOTUS LTS0161954
wikiData Q4903723