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2-[3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[4,5-dihydroxy-3-(4-hydroxydecanoylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic 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 b6c71d71-0cbd-4184-a0cf-0b411663594c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[4,5-dihydroxy-3-(4-hydroxydecanoylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C88H97Cl2N9O34/c1-3-4-5-6-7-40(104)12-17-60(109)94-68-74(114)71(111)58(31-101)130-87(68)133-78-55-25-39-26-56(78)127-52-16-11-37(23-47(52)90)77(132-86-67(92-33(2)103)73(113)70(110)57(30-100)129-86)69-84(122)98-66(85(123)124)45-28-42(106)29-54(128-88-76(116)75(115)72(112)59(32-102)131-88)61(45)44-22-36(10-13-49(44)107)63(81(119)99-69)96-83(121)65(39)97-82(120)64-38-20-41(105)27-43(21-38)125-53-24-35(9-14-50(53)108)62(91)80(118)93-48(79(117)95-64)19-34-8-15-51(126-55)46(89)18-34/h8-11,13-16,18,20-29,40,48,57-59,62-77,86-88,100-102,104-108,110-116H,3-7,12,17,19,30-32,91H2,1-2H3,(H,92,103)(H,93,118)(H,94,109)(H,95,117)(H,96,121)(H,97,120)(H,98,122)(H,99,119)(H,123,124)
InChI Key VSZWXPWUVNLPKQ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C88H97Cl2N9O34
Molecular Weight 1895.70 g/mol
Exact Mass 1893.5514966 g/mol
Topological Polar Surface Area (TPSA) 683.00 Ų
XlogP -1.00
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 34
H-Bond Donor 25
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[4,5-dihydroxy-3-(4-hydroxydecanoylamino)-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7384 73.84%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Nucleus 0.4292 42.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8071 80.71%
OATP1B3 inhibitior + 0.9183 91.83%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9452 94.52%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8436 84.36%
CYP3A4 substrate + 0.7604 76.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8433 84.33%
CYP3A4 inhibition - 0.6907 69.07%
CYP2C9 inhibition - 0.8766 87.66%
CYP2C19 inhibition - 0.7223 72.23%
CYP2D6 inhibition - 0.8271 82.71%
CYP1A2 inhibition - 0.7871 78.71%
CYP2C8 inhibition + 0.8736 87.36%
CYP inhibitory promiscuity - 0.7358 73.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5462 54.62%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7639 76.39%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7433 74.33%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5358 53.58%
skin sensitisation - 0.8496 84.96%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.7647 76.47%
Acute Oral Toxicity (c) III 0.6423 64.23%
Estrogen receptor binding + 0.5529 55.29%
Androgen receptor binding + 0.7584 75.84%
Thyroid receptor binding + 0.8384 83.84%
Glucocorticoid receptor binding + 0.8205 82.05%
Aromatase binding + 0.7563 75.63%
PPAR gamma + 0.7685 76.85%
Honey bee toxicity - 0.6270 62.70%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5548 55.48%
Fish aquatic toxicity + 0.9504 95.04%

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 99.96% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.94% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 99.91% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.33% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.06% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.86% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.46% 96.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.13% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 95.30% 92.29%
CHEMBL2413 P32246 C-C chemokine receptor type 1 94.27% 89.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 94.00% 89.62%
CHEMBL3401 O75469 Pregnane X receptor 92.91% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.26% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.74% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.29% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.92% 96.61%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.63% 85.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.56% 96.95%
CHEMBL236 P41143 Delta opioid receptor 89.55% 99.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.26% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.61% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 88.41% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 88.37% 98.03%
CHEMBL2535 P11166 Glucose transporter 87.82% 98.75%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.69% 92.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.08% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.82% 92.88%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.90% 97.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.70% 99.15%
CHEMBL2996 Q05655 Protein kinase C delta 84.46% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 84.24% 92.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.03% 96.37%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.54% 86.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.38% 91.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.82% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.77% 95.50%
CHEMBL3384 Q16512 Protein kinase N1 80.33% 80.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.18% 96.47%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.12% 95.48%

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 139583756
LOTUS LTS0242191
wikiData Q75067130