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[(1R,5R,6R,13S,21R)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl] 3,4,5-trihydroxybenzoate

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 a4d8d998-e0ea-4a2a-a52b-9e5b56ad3c70
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [(1R,5R,6R,13S,21R)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2/t26-,29-,33-,35-,37+/m1/s1
InChI Key WXQMTHFXSUBUEQ-ZHHXLMAQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H28O18
Molecular Weight 760.60 g/mol
Exact Mass 760.12756404 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.19
H-Bond Acceptor 18
H-Bond Donor 13
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,5R,6R,13S,21R)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl] 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7104 71.04%
Caco-2 - 0.8937 89.37%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6683 66.83%
OATP2B1 inhibitior - 0.7032 70.32%
OATP1B1 inhibitior + 0.7829 78.29%
OATP1B3 inhibitior - 0.3352 33.52%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9215 92.15%
P-glycoprotein inhibitior + 0.7281 72.81%
P-glycoprotein substrate - 0.6128 61.28%
CYP3A4 substrate + 0.6853 68.53%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.7781 77.81%
CYP3A4 inhibition - 0.7073 70.73%
CYP2C9 inhibition - 0.7569 75.69%
CYP2C19 inhibition - 0.6055 60.55%
CYP2D6 inhibition - 0.9565 95.65%
CYP1A2 inhibition - 0.9183 91.83%
CYP2C8 inhibition + 0.7939 79.39%
CYP inhibitory promiscuity - 0.8866 88.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6237 62.37%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8823 88.23%
Skin irritation - 0.6589 65.89%
Skin corrosion - 0.9508 95.08%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8397 83.97%
Micronuclear + 0.8359 83.59%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8488 84.88%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.5979 59.79%
Acute Oral Toxicity (c) III 0.3633 36.33%
Estrogen receptor binding + 0.7977 79.77%
Androgen receptor binding + 0.8028 80.28%
Thyroid receptor binding + 0.5682 56.82%
Glucocorticoid receptor binding + 0.6473 64.73%
Aromatase binding - 0.4905 49.05%
PPAR gamma + 0.6897 68.97%
Honey bee toxicity - 0.6593 65.93%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.9016 90.16%

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 99.33% 91.11%
CHEMBL3194 P02766 Transthyretin 92.53% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.47% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.36% 98.95%
CHEMBL233 P35372 Mu opioid receptor 91.49% 97.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.37% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.19% 89.00%
CHEMBL236 P41143 Delta opioid receptor 91.05% 99.35%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.18% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.16% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.69% 99.23%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.09% 96.37%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.00% 91.07%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 86.62% 95.44%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.73% 99.17%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 85.52% 97.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.83% 92.94%
CHEMBL2535 P11166 Glucose transporter 84.06% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.79% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.83% 95.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.40% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.34% 96.38%

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 101834719
LOTUS LTS0268664
wikiData Q105314851