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2-[[(2S,4E,6E,9S,17S,19E,21E,24S)-24-(2-carboxyanilino)-2,14,17,29-tetrahydroxy-5,20-dimethyl-25-methylidene-8,10,23-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]-4-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 2312ae39-10e3-42c5-9f7a-582bc4257d32
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name 2-[[(2S,4E,6E,9S,17S,19E,21E,24S)-24-(2-carboxyanilino)-2,14,17,29-tetrahydroxy-5,20-dimethyl-25-methylidene-8,10,23-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]-4-hydroxybenzoic acid
SMILES (Canonical) CC1=CCC(C2=C3C(=CC(=C2)O)NC(=O)C3(C(=O)C=CC(=CCC(C4=C5C(=CC(=C4)O)NC(=C)C5(C(=O)C=C1)NC6=CC=CC=C6C(=O)O)O)C)NC7=C(C=CC(=C7)O)C(=O)O)O
SMILES (Isomeric) C/C/1=C\C[C@@H](C2=C3C(=CC(=C2)O)NC(=O)[C@]3(C(=O)/C=C/C(=C/C[C@@H](C4=C5C(=CC(=C4)O)NC(=C)[C@@]5(C(=O)\C=C1)NC6=CC=CC=C6C(=O)O)O)/C)NC7=C(C=CC(=C7)O)C(=O)O)O
InChI InChI=1S/C47H42N4O12/c1-23-9-15-38(56)32-19-28(54)22-36-42(32)47(45(63)49-36,51-34-20-26(52)12-13-30(34)44(61)62)40(58)17-11-24(2)8-14-37(55)31-18-27(53)21-35-41(31)46(25(3)48-35,39(57)16-10-23)50-33-7-5-4-6-29(33)43(59)60/h4-13,16-22,37-38,48,50-56H,3,14-15H2,1-2H3,(H,49,63)(H,59,60)(H,61,62)/b16-10+,17-11+,23-9+,24-8+/t37-,38-,46-,47+/m0/s1
InChI Key SGTGATYYOLEYPG-UJOIIMRUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H42N4O12
Molecular Weight 854.90 g/mol
Exact Mass 854.27992279 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.41
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 2-[[(2S,4E,6E,9S,17S,19E,21E,24S)-24-(2-carboxyanilino)-2,14,17,29-tetrahydroxy-5,20-dimethyl-25-methylidene-8,10,23-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]-4-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 + 0.9346 93.46%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4590 45.90%
OATP2B1 inhibitior + 0.5728 57.28%
OATP1B1 inhibitior + 0.8672 86.72%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9818 98.18%
BSEP inhibitior + 0.9923 99.23%
P-glycoprotein inhibitior + 0.7612 76.12%
P-glycoprotein substrate + 0.7020 70.20%
CYP3A4 substrate + 0.6468 64.68%
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 + 0.8522 85.22%
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 - 0.9000 90.00%
Skin irritation - 0.7950 79.50%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6639 66.39%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.6120 61.20%
skin sensitisation - 0.8496 84.96%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.6617 66.17%
Acute Oral Toxicity (c) III 0.6207 62.07%
Estrogen receptor binding + 0.7810 78.10%
Androgen receptor binding + 0.7935 79.35%
Thyroid receptor binding + 0.6277 62.77%
Glucocorticoid receptor binding + 0.6539 65.39%
Aromatase binding + 0.5785 57.85%
PPAR gamma + 0.7246 72.46%
Honey bee toxicity - 0.7927 79.27%
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 98.27% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.94% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.23% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.14% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.75% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.51% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.01% 96.09%
CHEMBL2535 P11166 Glucose transporter 91.24% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.56% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.62% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.40% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.11% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 85.08% 91.19%
CHEMBL4208 P20618 Proteasome component C5 83.44% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.71% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.43% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 82.11% 94.73%
CHEMBL220 P22303 Acetylcholinesterase 81.73% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.02% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.00% 91.07%

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 163195444
LOTUS LTS0035380
wikiData Q105252604