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3-[[24-(2-Carboxyanilino)-2,14,17,29-tetrahydroxy-5,20-dimethyl-8,10,23,25-tetraoxo-11,26-diazapentacyclo[22.6.1.19,12.027,31.016,32]dotriaconta-1(31),4,6,12,14,16(32),19,21,27,29-decaen-9-yl]amino]-5-hydroxybenzoic acid

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 5333bb6d-1666-4407-a7eb-454ec908dfc1
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name 3-[[24-(2-carboxyanilino)-2,14,17,29-tetrahydroxy-5,20-dimethyl-8,10,23,25-tetraoxo-11,26-diazapentacyclo[22.6.1.19,12.027,31.016,32]dotriaconta-1(31),4,6,12,14,16(32),19,21,27,29-decaen-9-yl]amino]-5-hydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H40N4O13/c1-22-8-12-36(55)31-19-28(53)21-34-40(31)46(44(63)48-34,50-32-6-4-3-5-29(32)42(60)61)38(57)14-10-23(2)7-11-35(54)30-18-27(52)20-33-39(30)45(43(62)47-33,37(56)13-9-22)49-25-15-24(41(58)59)16-26(51)17-25/h3-10,13-21,35-36,49-55H,11-12H2,1-2H3,(H,47,62)(H,48,63)(H,58,59)(H,60,61)
InChI Key MWOJOCPPUCONTI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H40N4O13
Molecular Weight 856.80 g/mol
Exact Mass 856.25918734 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.42
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[24-(2-Carboxyanilino)-2,14,17,29-tetrahydroxy-5,20-dimethyl-8,10,23,25-tetraoxo-11,26-diazapentacyclo[22.6.1.19,12.027,31.016,32]dotriaconta-1(31),4,6,12,14,16(32),19,21,27,29-decaen-9-yl]amino]-5-hydroxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9518 95.18%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5059 50.59%
OATP2B1 inhibitior + 0.5678 56.78%
OATP1B1 inhibitior + 0.8872 88.72%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9818 98.18%
BSEP inhibitior + 0.9871 98.71%
P-glycoprotein inhibitior + 0.7565 75.65%
P-glycoprotein substrate + 0.6464 64.64%
CYP3A4 substrate + 0.6222 62.22%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.9146 91.46%
CYP2C9 inhibition - 0.6175 61.75%
CYP2C19 inhibition - 0.8136 81.36%
CYP2D6 inhibition - 0.8839 88.39%
CYP1A2 inhibition - 0.6899 68.99%
CYP2C8 inhibition + 0.8503 85.03%
CYP inhibitory promiscuity - 0.6980 69.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5299 52.99%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.8061 80.61%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6732 67.32%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.5657 56.57%
skin sensitisation - 0.8624 86.24%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.7136 71.36%
Acute Oral Toxicity (c) III 0.6333 63.33%
Estrogen receptor binding + 0.7832 78.32%
Androgen receptor binding + 0.7891 78.91%
Thyroid receptor binding + 0.6186 61.86%
Glucocorticoid receptor binding + 0.6451 64.51%
Aromatase binding + 0.5733 57.33%
PPAR gamma + 0.7292 72.92%
Honey bee toxicity - 0.8261 82.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9765 97.65%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.20% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.14% 99.23%
CHEMBL2581 P07339 Cathepsin D 96.13% 98.95%
CHEMBL2535 P11166 Glucose transporter 95.60% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.05% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.93% 91.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 94.86% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.64% 81.11%
CHEMBL220 P22303 Acetylcholinesterase 94.10% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.27% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.54% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.97% 93.40%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.77% 94.42%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.68% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.66% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.18% 94.62%
CHEMBL3401 O75469 Pregnane X receptor 84.05% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.04% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 82.02% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.72% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.78% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.25% 85.14%

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 162876589
LOTUS LTS0089120
wikiData Q104172130