PlantaeDB Logo
Login Sign-up

1-[2-[2-[35-[Hydroxy(phenyl)methyl]-28-(methoxymethyl)-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]-4,5-dihydro-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

Top
Internal ID 10285e45-4694-40c8-b9b4-3925f5bd4b55
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 1-[2-[2-[35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-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]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILES (Canonical) CC(C)C1C2=NC(=C(S2)COC)C(=O)NCC(=O)NC(C3=NC(=CS3)C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(CO7)C(=O)N8CCCC8C(=O)N)C9=NC(=CS9)C(=O)NC(C2=NC(=CS2)C(=O)N1)CC(=O)NC)C(C1=CC=CC=C1)O
SMILES (Isomeric) CC(C)C1C2=NC(=C(S2)COC)C(=O)NCC(=O)NC(C3=NC(=CS3)C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(CO7)C(=O)N8CCCC8C(=O)N)C9=NC(=CS9)C(=O)NC(C2=NC(=CS2)C(=O)N1)CC(=O)NC)C(C1=CC=CC=C1)O
InChI InChI=1S/C55H53N15O10S6/c1-24(2)39-54-69-41(36(86-54)18-79-4)47(77)58-16-38(72)67-42(43(73)25-9-6-5-7-10-25)53-66-34(23-85-53)52-62-30(19-82-52)40-26(49-63-31(20-81-49)45(75)60-28(15-37(71)57-3)51-64-32(21-83-51)46(76)68-39)12-13-27(59-40)50-65-33(22-84-50)48-61-29(17-80-48)55(78)70-14-8-11-35(70)44(56)74/h5-7,9-10,12-13,19-24,28-29,35,39,42-43,73H,8,11,14-18H2,1-4H3,(H2,56,74)(H,57,71)(H,58,77)(H,60,75)(H,67,72)(H,68,76)
InChI Key SLDBAJVNQZKUKX-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C55H53N15O10S6
Molecular Weight 1276.50 g/mol
Exact Mass 1275.24240999 g/mol
Topological Polar Surface Area (TPSA) 520.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 5.63
H-Bond Acceptor 24
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-[2-[2-[35-[Hydroxy(phenyl)methyl]-28-(methoxymethyl)-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]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6959 69.59%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4829 48.29%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8112 81.12%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 0.7869 78.69%
OCT2 inhibitior - 0.7311 73.11%
BSEP inhibitior + 0.9813 98.13%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.8437 84.37%
CYP3A4 substrate + 0.7508 75.08%
CYP2C9 substrate + 0.5982 59.82%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition - 0.8462 84.62%
CYP2C9 inhibition - 0.7918 79.18%
CYP2C19 inhibition - 0.8015 80.15%
CYP2D6 inhibition - 0.8555 85.55%
CYP1A2 inhibition - 0.8099 80.99%
CYP2C8 inhibition + 0.8566 85.66%
CYP inhibitory promiscuity - 0.9682 96.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6194 61.94%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.7624 76.24%
Skin corrosion - 0.9195 91.95%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6718 67.18%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5398 53.98%
skin sensitisation - 0.8460 84.60%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7826 78.26%
Acute Oral Toxicity (c) III 0.5857 58.57%
Estrogen receptor binding + 0.6358 63.58%
Androgen receptor binding + 0.7706 77.06%
Thyroid receptor binding + 0.7385 73.85%
Glucocorticoid receptor binding + 0.7460 74.60%
Aromatase binding + 0.7282 72.82%
PPAR gamma + 0.7613 76.13%
Honey bee toxicity - 0.6308 63.08%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8279 82.79%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.26% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.07% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.58% 85.14%
CHEMBL261 P00915 Carbonic anhydrase I 97.99% 96.76%
CHEMBL221 P23219 Cyclooxygenase-1 97.66% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.74% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.25% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.98% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.55% 95.17%
CHEMBL3384 Q16512 Protein kinase N1 93.21% 80.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 92.29% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 91.03% 92.97%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.93% 97.53%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.79% 93.03%
CHEMBL204 P00734 Thrombin 89.88% 96.01%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.66% 97.64%
CHEMBL4208 P20618 Proteasome component C5 88.01% 90.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.62% 93.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.14% 93.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.77% 82.86%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.32% 98.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.29% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.08% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.99% 94.45%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 85.70% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.38% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 84.14% 98.59%
CHEMBL5028 O14672 ADAM10 84.13% 97.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.94% 96.39%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.64% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.42% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.27% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.15% 95.89%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 82.04% 96.28%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.48% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.44% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.67% 91.07%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.33% 99.15%
CHEMBL2535 P11166 Glucose transporter 80.21% 98.75%

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 16145887
LOTUS LTS0000547
wikiData Q77516988