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2-[[(2S,4E,6E,9S,17S,19E,21E,24S)-24-(2-carboxyanilino)-2,14,17,29-tetrahydroxy-5,20-dimethyl-10-methylidene-8,23,25-trioxo-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]benzoic 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 d7e2e237-72a0-4e42-a280-6665c7618abd
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids
IUPAC Name 2-[[(2S,4E,6E,9S,17S,19E,21E,24S)-24-(2-carboxyanilino)-2,14,17,29-tetrahydroxy-5,20-dimethyl-10-methylidene-8,23,25-trioxo-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]benzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H42N4O11/c1-24-13-17-38(55)32-21-28(53)23-36-42(32)47(45(62)49-36,51-34-11-7-5-9-30(34)44(60)61)40(57)19-15-25(2)12-16-37(54)31-20-27(52)22-35-41(31)46(26(3)48-35,39(56)18-14-24)50-33-10-6-4-8-29(33)43(58)59/h4-15,18-23,37-38,48,50-55H,3,16-17H2,1-2H3,(H,49,62)(H,58,59)(H,60,61)/b18-14+,19-15+,24-13+,25-12+/t37-,38-,46-,47+/m0/s1
InChI Key ULLCLVVCEOXWMG-OMBCLAAUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H42N4O11
Molecular Weight 838.90 g/mol
Exact Mass 838.28500817 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.70
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(2S,4E,6E,9S,17S,19E,21E,24S)-24-(2-carboxyanilino)-2,14,17,29-tetrahydroxy-5,20-dimethyl-10-methylidene-8,23,25-trioxo-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]benzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9346 93.46%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4590 45.90%
OATP2B1 inhibitior + 0.5725 57.25%
OATP1B1 inhibitior + 0.8826 88.26%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9818 98.18%
BSEP inhibitior + 0.9924 99.24%
P-glycoprotein inhibitior + 0.7615 76.15%
P-glycoprotein substrate + 0.6084 60.84%
CYP3A4 substrate + 0.6131 61.31%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8570 85.70%
CYP3A4 inhibition - 0.8860 88.60%
CYP2C9 inhibition - 0.5914 59.14%
CYP2C19 inhibition - 0.7520 75.20%
CYP2D6 inhibition - 0.8688 86.88%
CYP1A2 inhibition - 0.6630 66.30%
CYP2C8 inhibition + 0.8232 82.32%
CYP inhibitory promiscuity - 0.6394 63.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5308 53.08%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.7950 79.50%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3594 35.94%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.6370 63.70%
skin sensitisation - 0.8496 84.96%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.6944 69.44%
Acute Oral Toxicity (c) III 0.6207 62.07%
Estrogen receptor binding + 0.7862 78.62%
Androgen receptor binding + 0.7943 79.43%
Thyroid receptor binding + 0.6299 62.99%
Glucocorticoid receptor binding + 0.6575 65.75%
Aromatase binding + 0.5746 57.46%
PPAR gamma + 0.7234 72.34%
Honey bee toxicity - 0.8236 82.36%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9874 98.74%

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 97.92% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.94% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.07% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.07% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.68% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.01% 96.09%
CHEMBL2535 P11166 Glucose transporter 90.58% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.89% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.85% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.14% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.53% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.59% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.64% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 81.54% 94.73%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.36% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.15% 94.45%
CHEMBL4208 P20618 Proteasome component C5 80.39% 90.00%

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 163193642
LOTUS LTS0212369
wikiData Q105275192