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N-(3-amino-3-oxoprop-1-en-2-yl)-2-[9,29-dihydroxy-48-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-40-(methoxymethyl)-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decazanonacyclo[26.16.6.12,5.112,15.122,25.138,41.147,50.06,11.034,39]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-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 acbb97b6-4ca7-4987-a082-26949abf0765
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
IUPAC Name N-(3-amino-3-oxoprop-1-en-2-yl)-2-[9,29-dihydroxy-48-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-40-(methoxymethyl)-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decazanonacyclo[26.16.6.12,5.112,15.122,25.138,41.147,50.06,11.034,39]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H61N13O19S6/c1-21(48(62)80)63-49(81)30-18-97-57(69-30)42-34(76)12-26-40(70-42)29-16-95-55(66-29)33-20-98-59(86)41-27(15-87-5)37-25(10-9-11-28(37)64-41)14-91-36(78)13-35(77)43(58-74-44(53(85)65-33)61(99-58)93-60-47(90-8)46(89-7)45(79)24(4)92-60)73-51(83)32-19-96-56(68-32)39(23(3)88-6)72-52(84)38(22(2)75)71-50(82)31-17-94-54(26)67-31/h9-12,16-19,22,24,33,35,38,43,45-47,60,64,75-77,79H,1,13-15,20H2,2-8H3,(H2,62,80)(H,63,81)(H,65,85)(H,71,82)(H,72,84)(H,73,83)
InChI Key UZKVEEBKHKCETO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H61N13O19S6
Molecular Weight 1472.60 g/mol
Exact Mass 1471.2530938 g/mol
Topological Polar Surface Area (TPSA) 628.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 4.21
H-Bond Acceptor 31
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(3-amino-3-oxoprop-1-en-2-yl)-2-[9,29-dihydroxy-48-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-40-(methoxymethyl)-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decazanonacyclo[26.16.6.12,5.112,15.122,25.138,41.147,50.06,11.034,39]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7750 77.50%
Caco-2 - 0.8579 85.79%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4521 45.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8026 80.26%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9503 95.03%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.8577 85.77%
CYP3A4 substrate + 0.7631 76.31%
CYP2C9 substrate - 0.8048 80.48%
CYP2D6 substrate - 0.8625 86.25%
CYP3A4 inhibition - 0.7792 77.92%
CYP2C9 inhibition - 0.7738 77.38%
CYP2C19 inhibition - 0.6961 69.61%
CYP2D6 inhibition - 0.8912 89.12%
CYP1A2 inhibition - 0.7415 74.15%
CYP2C8 inhibition + 0.8703 87.03%
CYP inhibitory promiscuity - 0.7134 71.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5312 53.12%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.7628 76.28%
Skin corrosion - 0.9200 92.00%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7224 72.24%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8379 83.79%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8635 86.35%
Acute Oral Toxicity (c) III 0.6006 60.06%
Estrogen receptor binding + 0.5804 58.04%
Androgen receptor binding + 0.7769 77.69%
Thyroid receptor binding + 0.7826 78.26%
Glucocorticoid receptor binding + 0.8132 81.32%
Aromatase binding + 0.7789 77.89%
PPAR gamma + 0.7994 79.94%
Honey bee toxicity - 0.5965 59.65%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9651 96.51%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.81% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.73% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.48% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.07% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 98.08% 96.21%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 97.70% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.51% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.45% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.28% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.46% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.25% 89.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 96.07% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.98% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 94.04% 97.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.01% 95.56%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 93.03% 97.03%
CHEMBL4302 P08183 P-glycoprotein 1 92.68% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.30% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.58% 95.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.56% 95.17%
CHEMBL3401 O75469 Pregnane X receptor 91.33% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.29% 99.15%
CHEMBL2535 P11166 Glucose transporter 90.09% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.26% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.06% 85.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.85% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.11% 95.50%
CHEMBL4208 P20618 Proteasome component C5 86.65% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.01% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 85.49% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.44% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 85.15% 94.45%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 85.09% 95.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.05% 96.39%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.74% 91.79%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.32% 80.96%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.61% 100.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.26% 96.67%
CHEMBL5028 O14672 ADAM10 82.94% 97.50%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.07% 91.38%
CHEMBL3384 Q16512 Protein kinase N1 81.67% 80.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.63% 91.07%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.46% 85.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.14% 95.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.13% 96.38%
CHEMBL230 P35354 Cyclooxygenase-2 81.06% 89.63%

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 163043052
LOTUS LTS0188044
wikiData Q105282273