PlantaeDB Logo
Login Sign-up

N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,21E,28S,29S,30S)-9-hydroxy-18-[(1R)-1-hydroxyethyl]-30-methoxy-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),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

Top
Internal ID 2a9ca42f-d7ea-41d3-9c0f-8c71ad9ca664
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
IUPAC Name N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,21E,28S,29S,30S)-9-hydroxy-18-[(1R)-1-hydroxyethyl]-30-methoxy-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H45N13O15S5/c1-18(41(54)69)55-42(70)27-15-85-50(61-27)37-31(68)9-22-35(63-37)26-13-83-48(58-26)25-12-81-52(75)36-23-11-79-39(40(78-5)53(76)80-10-21-7-6-8-24(56-36)32(21)23)38(51-62-28(16-86-51)43(71)57-25)66-45(73)30-17-84-49(60-30)34(20(3)77-4)65-46(74)33(19(2)67)64-44(72)29-14-82-47(22)59-29/h6-9,13-17,19,25,33,38-40,56,67-68H,1,10-12H2,2-5H3,(H2,54,69)(H,55,70)(H,57,71)(H,64,72)(H,65,74)(H,66,73)/b34-20+/t19-,25+,33+,38+,39+,40+/m1/s1
InChI Key SRKADBLVRSNWHS-XNAFFQABSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C53H45N13O15S5
Molecular Weight 1264.30 g/mol
Exact Mass 1263.17616365 g/mol
Topological Polar Surface Area (TPSA) 544.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 26
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,21E,28S,29S,30S)-9-hydroxy-18-[(1R)-1-hydroxyethyl]-30-methoxy-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7419 74.19%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4719 47.19%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8178 81.78%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9519 95.19%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.8570 85.70%
CYP3A4 substrate + 0.7581 75.81%
CYP2C9 substrate - 0.5987 59.87%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.5100 51.00%
CYP2C9 inhibition - 0.7176 71.76%
CYP2C19 inhibition - 0.6328 63.28%
CYP2D6 inhibition - 0.8729 87.29%
CYP1A2 inhibition - 0.6992 69.92%
CYP2C8 inhibition + 0.8498 84.98%
CYP inhibitory promiscuity - 0.5677 56.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5522 55.22%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.7690 76.90%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7086 70.86%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6020 60.20%
skin sensitisation - 0.8366 83.66%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6073 60.73%
Acute Oral Toxicity (c) III 0.5843 58.43%
Estrogen receptor binding + 0.6906 69.06%
Androgen receptor binding + 0.7803 78.03%
Thyroid receptor binding + 0.7079 70.79%
Glucocorticoid receptor binding + 0.7158 71.58%
Aromatase binding + 0.7222 72.22%
PPAR gamma + 0.7892 78.92%
Honey bee toxicity - 0.6169 61.69%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9433 94.33%

Targets

Top

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 99.78% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.57% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.06% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 99.04% 93.03%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 98.94% 83.10%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 97.94% 80.96%
CHEMBL2581 P07339 Cathepsin D 97.51% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.12% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 97.02% 96.21%
CHEMBL213 P08588 Beta-1 adrenergic receptor 96.90% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.81% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 96.36% 91.49%
CHEMBL4040 P28482 MAP kinase ERK2 95.65% 83.82%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.33% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.41% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.34% 92.62%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.97% 85.11%
CHEMBL4302 P08183 P-glycoprotein 1 91.54% 92.98%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.18% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.00% 86.33%
CHEMBL2535 P11166 Glucose transporter 90.95% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.82% 95.56%
CHEMBL3384 Q16512 Protein kinase N1 90.16% 80.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.72% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 88.59% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.06% 97.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.24% 97.53%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.67% 92.88%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.35% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 86.25% 94.73%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 84.83% 81.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.75% 91.24%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.30% 88.56%
CHEMBL5028 O14672 ADAM10 82.62% 97.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.53% 100.00%
CHEMBL4531 P17931 Galectin-3 82.15% 96.90%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.66% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.21% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.88% 91.38%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.83% 96.39%
CHEMBL4208 P20618 Proteasome component C5 80.73% 90.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.32% 82.86%

Plants that contains it

Top
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

Top
PubChem 136259889
LOTUS LTS0205644
wikiData Q105259227