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10,14-Bis(3,4-dihydroxyphenyl)-12-[2-(3,4-dihydroxyphenyl)ethyl]-5,6,18,19-tetrahydroxy-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaene-9,15-dione

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 a981b24b-b3da-4598-a677-95189dba4e58
Taxonomy Benzenoids > Naphthalenes > Phenylnaphthalenes
IUPAC Name 10,14-bis(3,4-dihydroxyphenyl)-12-[2-(3,4-dihydroxyphenyl)ethyl]-5,6,18,19-tetrahydroxy-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaene-9,15-dione
SMILES (Canonical) C1=CC(=C(C=C1CCN2C3=C(C(=O)C4=CC(=C(C=C4C3=C5C2=C(C(=O)C6=CC(=C(C=C65)O)O)C7=CC(=C(C=C7)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1CCN2C3=C(C(=O)C4=CC(=C(C=C4C3=C5C2=C(C(=O)C6=CC(=C(C=C65)O)O)C7=CC(=C(C=C7)O)O)O)O)C8=CC(=C(C=C8)O)O)O)O
InChI InChI=1S/C40H27NO12/c42-23-4-1-16(9-26(23)45)7-8-41-37-33(17-2-5-24(43)27(46)10-17)39(52)21-14-31(50)29(48)12-19(21)35(37)36-20-13-30(49)32(51)15-22(20)40(53)34(38(36)41)18-3-6-25(44)28(47)11-18/h1-6,9-15,42-51H,7-8H2
InChI Key JZOWIOVOZVPXCJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H27NO12
Molecular Weight 713.60 g/mol
Exact Mass 713.15332530 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.91
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,14-Bis(3,4-dihydroxyphenyl)-12-[2-(3,4-dihydroxyphenyl)ethyl]-5,6,18,19-tetrahydroxy-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaene-9,15-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9058 90.58%
Caco-2 - 0.8819 88.19%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8668 86.68%
OATP2B1 inhibitior + 0.5765 57.65%
OATP1B1 inhibitior + 0.9337 93.37%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8785 87.85%
P-glycoprotein inhibitior - 0.4381 43.81%
P-glycoprotein substrate - 0.8130 81.30%
CYP3A4 substrate + 0.5446 54.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7881 78.81%
CYP3A4 inhibition - 0.8292 82.92%
CYP2C9 inhibition - 0.6304 63.04%
CYP2C19 inhibition - 0.8295 82.95%
CYP2D6 inhibition - 0.6832 68.32%
CYP1A2 inhibition + 0.6199 61.99%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity + 0.6083 60.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4797 47.97%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.7545 75.45%
Skin irritation - 0.7714 77.14%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7928 79.28%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8474 84.74%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8169 81.69%
Acute Oral Toxicity (c) III 0.5698 56.98%
Estrogen receptor binding + 0.8322 83.22%
Androgen receptor binding + 0.8597 85.97%
Thyroid receptor binding - 0.5321 53.21%
Glucocorticoid receptor binding + 0.7638 76.38%
Aromatase binding + 0.5447 54.47%
PPAR gamma + 0.8223 82.23%
Honey bee toxicity - 0.7981 79.81%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9562 95.62%

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
CHEMBL2581 P07339 Cathepsin D 98.53% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.20% 95.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.47% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.33% 99.15%
CHEMBL1978 P11511 Cytochrome P450 19A1 90.24% 91.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.66% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.59% 91.11%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 89.26% 80.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.07% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.01% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.30% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.97% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 85.89% 95.93%
CHEMBL1951 P21397 Monoamine oxidase A 85.29% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.39% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.34% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.45% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.82% 94.00%
CHEMBL4208 P20618 Proteasome component C5 82.70% 90.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.47% 91.71%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.32% 96.37%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.08% 95.53%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 135424081
LOTUS LTS0032917
wikiData Q105137496