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2-[(3S,9S,12S,15S,17S,25S,28S,31S,34S,40S,43R,46S,48S,56S)-28,31,40-tris(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,48-bis(3-methylbut-2-enyl)-43-(2-methylpropyl)-2,8,11,14,27,30,33,36,39,42,45-undecaoxo-1,7,10,13,24,26,29,32,35,38,41,44,55-tridecazaoctacyclo[44.10.0.03,7.015,26.017,25.018,23.048,56.049,54]hexapentaconta-18,20,22,49,51,53-hexaen-34-yl]acetic 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 d6289f08-050b-4c9d-aa94-037e88cc07bc
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[(3S,9S,12S,15S,17S,25S,28S,31S,34S,40S,43R,46S,48S,56S)-28,31,40-tris(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,48-bis(3-methylbut-2-enyl)-43-(2-methylpropyl)-2,8,11,14,27,30,33,36,39,42,45-undecaoxo-1,7,10,13,24,26,29,32,35,38,41,44,55-tridecazaoctacyclo[44.10.0.03,7.015,26.017,25.018,23.048,56.049,54]hexapentaconta-18,20,22,49,51,53-hexaen-34-yl]acetic acid
SMILES (Canonical) CC(C)CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(CC3(C2NC4=CC=CC=C43)CC=C(C)C)C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)N6C(CC7(C6NC8=CC=CC=C87)CC=C(C)C)C(=O)N1)C(C)O)CO)CC(=O)N)CC(=O)N)CC(=O)O)CC(=O)N
SMILES (Isomeric) C[C@H]([C@H]1C(=O)N2CCC[C@H]2C(=O)N3[C@@H](C[C@@]4([C@H]3NC5=CC=CC=C54)CC=C(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6[C@@H](C[C@@]7([C@H]6NC8=CC=CC=C87)CC=C(C)C)C(=O)N[C@H](C(=O)N1)CO)CC(=O)N)CC(=O)N)CC(=O)O)CC(=O)N)CC(C)C)O
InChI InChI=1S/C68H92N16O18/c1-32(2)18-20-67-28-47-61(99)78-45(31-85)59(97)81-54(35(7)86)64(102)82-22-12-17-46(82)63(101)84-48(29-68(21-19-33(3)4)37-14-9-11-16-39(37)80-66(68)84)60(98)76-40(23-34(5)6)56(94)74-41(24-49(69)87)55(93)72-30-52(90)73-43(27-53(91)92)58(96)75-42(25-50(70)88)57(95)77-44(26-51(71)89)62(100)83(47)65(67)79-38-15-10-8-13-36(38)67/h8-11,13-16,18-19,34-35,40-48,54,65-66,79-80,85-86H,12,17,20-31H2,1-7H3,(H2,69,87)(H2,70,88)(H2,71,89)(H,72,93)(H,73,90)(H,74,94)(H,75,96)(H,76,98)(H,77,95)(H,78,99)(H,81,97)(H,91,92)/t35-,40-,41+,42+,43+,44+,45+,46+,47+,48+,54+,65+,66+,67+,68+/m1/s1
InChI Key SZGKSIQFXTWZJY-XNLLDMJTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C68H92N16O18
Molecular Weight 1421.60 g/mol
Exact Mass 1420.67755015 g/mol
Topological Polar Surface Area (TPSA) 525.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -3.69
H-Bond Acceptor 19
H-Bond Donor 16
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(3S,9S,12S,15S,17S,25S,28S,31S,34S,40S,43R,46S,48S,56S)-28,31,40-tris(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,48-bis(3-methylbut-2-enyl)-43-(2-methylpropyl)-2,8,11,14,27,30,33,36,39,42,45-undecaoxo-1,7,10,13,24,26,29,32,35,38,41,44,55-tridecazaoctacyclo[44.10.0.03,7.015,26.017,25.018,23.048,56.049,54]hexapentaconta-18,20,22,49,51,53-hexaen-34-yl]acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9634 96.34%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5530 55.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8562 85.62%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9523 95.23%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.8663 86.63%
CYP3A4 substrate + 0.7101 71.01%
CYP2C9 substrate - 0.8085 80.85%
CYP2D6 substrate - 0.8473 84.73%
CYP3A4 inhibition - 0.9273 92.73%
CYP2C9 inhibition - 0.7765 77.65%
CYP2C19 inhibition - 0.7730 77.30%
CYP2D6 inhibition - 0.9106 91.06%
CYP1A2 inhibition - 0.8364 83.64%
CYP2C8 inhibition + 0.6856 68.56%
CYP inhibitory promiscuity - 0.8396 83.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5356 53.56%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7605 76.05%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6733 67.33%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5303 53.03%
skin sensitisation - 0.8548 85.48%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7122 71.22%
Acute Oral Toxicity (c) III 0.5925 59.25%
Estrogen receptor binding + 0.5263 52.63%
Androgen receptor binding + 0.7585 75.85%
Thyroid receptor binding + 0.7389 73.89%
Glucocorticoid receptor binding + 0.8061 80.61%
Aromatase binding + 0.7687 76.87%
PPAR gamma + 0.7679 76.79%
Honey bee toxicity - 0.7537 75.37%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9729 97.29%

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
CHEMBL2581 P07339 Cathepsin D 99.70% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.10% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.01% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.64% 91.11%
CHEMBL3524 P56524 Histone deacetylase 4 98.38% 92.97%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.44% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 94.77% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.21% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.45% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.28% 97.09%
CHEMBL2443 P49862 Kallikrein 7 92.21% 94.00%
CHEMBL4071 P08311 Cathepsin G 92.14% 94.64%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 91.72% 97.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.26% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.99% 82.38%
CHEMBL1902 P62942 FK506-binding protein 1A 89.23% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.93% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.94% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.56% 93.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.49% 88.56%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.93% 96.03%
CHEMBL5028 O14672 ADAM10 84.91% 97.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.65% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.55% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.49% 97.14%
CHEMBL3384 Q16512 Protein kinase N1 82.71% 80.71%
CHEMBL228 P31645 Serotonin transporter 82.68% 95.51%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.51% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 82.40% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.30% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.60% 95.83%
CHEMBL4208 P20618 Proteasome component C5 81.21% 90.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.72% 94.62%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.54% 90.24%

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 139585190
LOTUS LTS0214898
wikiData Q77385490