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2-[2-[(12R,19S,26Z,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-hydroxyethyl]-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-hydroxy-1-(2-oxopropylimino)but-2-en-2-yl]-1,3-thiazole-4-carboximidic 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 dd75189c-8ec1-45d1-a652-b31f6ff8c1d9
Taxonomy Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
IUPAC Name 2-[2-[(12R,19S,26Z,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-hydroxyethyl]-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-hydroxy-1-(2-oxopropylimino)but-2-en-2-yl]-1,3-thiazole-4-carboximidic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H47N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-19,21-22,33-35,63-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t21-,22+,33+,34+,35-/m1/s1
InChI Key XLMXLFRJEYNHMO-SFRBHVPVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H47N13O9S6
Molecular Weight 1142.40 g/mol
Exact Mass 1141.19439717 g/mol
Topological Polar Surface Area (TPSA) 513.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 9.76
H-Bond Acceptor 22
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[(12R,19S,26Z,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-hydroxyethyl]-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-hydroxy-1-(2-oxopropylimino)but-2-en-2-yl]-1,3-thiazole-4-carboximidic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9034 90.34%
Caco-2 - 0.8567 85.67%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6901 69.01%
OATP2B1 inhibitior - 0.5725 57.25%
OATP1B1 inhibitior + 0.8278 82.78%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9437 94.37%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.7386 73.86%
CYP3A4 substrate + 0.7006 70.06%
CYP2C9 substrate - 0.6016 60.16%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition - 0.9060 90.60%
CYP2C9 inhibition - 0.6440 64.40%
CYP2C19 inhibition - 0.5669 56.69%
CYP2D6 inhibition - 0.9217 92.17%
CYP1A2 inhibition - 0.5799 57.99%
CYP2C8 inhibition + 0.8119 81.19%
CYP inhibitory promiscuity - 0.5638 56.38%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6404 64.04%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.8979 89.79%
Skin irritation - 0.7772 77.72%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7659 76.59%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8097 80.97%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7425 74.25%
Acute Oral Toxicity (c) III 0.6025 60.25%
Estrogen receptor binding + 0.7454 74.54%
Androgen receptor binding + 0.7369 73.69%
Thyroid receptor binding + 0.6772 67.72%
Glucocorticoid receptor binding + 0.7235 72.35%
Aromatase binding + 0.6903 69.03%
PPAR gamma + 0.7820 78.20%
Honey bee toxicity - 0.7082 70.82%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.8537 85.37%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.17% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.27% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.73% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.04% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.83% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.99% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.93% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.92% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 86.92% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.48% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.45% 97.21%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.72% 95.69%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.65% 93.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.56% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.77% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.73% 99.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.06% 97.53%

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 163186992
LOTUS LTS0207111
wikiData Q105330087