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1-[2-[2-[35-[Hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide

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 509aaacf-0f04-47e9-b8ef-a4afaf177804
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 1-[2-[2-[35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILES (Canonical) CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C8=NC(=CO8)C(=O)N9CCCC9C(=O)N)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
SMILES (Isomeric) CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C8=NC(=CO8)C(=O)N9CCCC9C(=O)N)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI InChI=1S/C56H53N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,18,20-24,29,35,39,43-44,74H,9,12,15-17,19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)
InChI Key GIVOHZKWHVHHNJ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C56H53N15O10S6
Molecular Weight 1288.50 g/mol
Exact Mass 1287.24240999 g/mol
Topological Polar Surface Area (TPSA) 524.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 7.06
H-Bond Acceptor 24
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[2-[2-[35-[Hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6852 68.52%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.5246 52.46%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8110 81.10%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.7869 78.69%
OCT2 inhibitior - 0.8061 80.61%
BSEP inhibitior + 0.9776 97.76%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.8498 84.98%
CYP3A4 substrate + 0.7534 75.34%
CYP2C9 substrate + 0.5901 59.01%
CYP2D6 substrate - 0.8559 85.59%
CYP3A4 inhibition - 0.8443 84.43%
CYP2C9 inhibition - 0.7832 78.32%
CYP2C19 inhibition - 0.8014 80.14%
CYP2D6 inhibition - 0.8826 88.26%
CYP1A2 inhibition - 0.8069 80.69%
CYP2C8 inhibition + 0.8450 84.50%
CYP inhibitory promiscuity - 0.9448 94.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6189 61.89%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.7691 76.91%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6732 67.32%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5723 57.23%
skin sensitisation - 0.8605 86.05%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8516 85.16%
Acute Oral Toxicity (c) III 0.5914 59.14%
Estrogen receptor binding + 0.6346 63.46%
Androgen receptor binding + 0.7723 77.23%
Thyroid receptor binding + 0.7285 72.85%
Glucocorticoid receptor binding + 0.7398 73.98%
Aromatase binding + 0.7440 74.40%
PPAR gamma + 0.7757 77.57%
Honey bee toxicity - 0.6215 62.15%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7082 70.82%

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
CHEMBL261 P00915 Carbonic anhydrase I 99.54% 96.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.37% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.28% 98.95%
CHEMBL205 P00918 Carbonic anhydrase II 97.24% 98.44%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.86% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.68% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.38% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 95.47% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.42% 85.14%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 94.33% 95.34%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.19% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.04% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.35% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.09% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.30% 90.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.13% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.09% 89.62%
CHEMBL204 P00734 Thrombin 88.40% 96.01%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.18% 94.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 87.61% 97.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.53% 97.64%
CHEMBL3384 Q16512 Protein kinase N1 87.28% 80.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.26% 98.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.84% 97.53%
CHEMBL4208 P20618 Proteasome component C5 86.83% 90.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.47% 96.67%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.75% 95.83%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 85.43% 96.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.43% 99.15%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.00% 82.86%
CHEMBL230 P35354 Cyclooxygenase-2 83.44% 89.63%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.31% 93.10%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.31% 95.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.64% 96.39%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.19% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 81.10% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.10% 94.45%
CHEMBL4447 Q9Y337 Kallikrein 5 80.49% 87.50%

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 16142169
LOTUS LTS0178825
wikiData Q105009240