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2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[3-[[(4E,7E)-deca-4,7-dienoyl]amino]-4,5-dihydroxy-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 c6ec818c-7837-4007-84ad-6e0f42b427b1
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-[3-[[(4E,7E)-deca-4,7-dienoyl]amino]-4,5-dihydroxy-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) CCC=CCC=CCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O
SMILES (Isomeric) CC/C=C/C/C=C/CCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O
InChI InChI=1S/C88H93Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h4-5,7-8,11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3,6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/b5-4+,8-7+
InChI Key QUDLVMPJKSJEDL-AOSYACOCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C88H93Cl2N9O33
Molecular Weight 1875.60 g/mol
Exact Mass 1873.5252818 g/mol
Topological Polar Surface Area (TPSA) 662.00 Ų
XlogP -0.90
Atomic LogP (AlogP) 0.72
H-Bond Acceptor 33
H-Bond Donor 24
Rotatable Bonds 18

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-[3-[[(4E,7E)-deca-4,7-dienoyl]amino]-4,5-dihydroxy-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 + 0.6542 65.42%
Caco-2 - 0.8579 85.79%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Nucleus 0.4743 47.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7997 79.97%
OATP1B3 inhibitior + 0.9237 92.37%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9526 95.26%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8288 82.88%
CYP3A4 substrate + 0.7580 75.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8452 84.52%
CYP3A4 inhibition - 0.7471 74.71%
CYP2C9 inhibition - 0.8459 84.59%
CYP2C19 inhibition - 0.6771 67.71%
CYP2D6 inhibition - 0.8663 86.63%
CYP1A2 inhibition - 0.7642 76.42%
CYP2C8 inhibition + 0.8713 87.13%
CYP inhibitory promiscuity - 0.7244 72.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5104 51.04%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7638 76.38%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7562 75.62%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.8493 84.93%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.7122 71.22%
Acute Oral Toxicity (c) III 0.6584 65.84%
Estrogen receptor binding + 0.5337 53.37%
Androgen receptor binding + 0.7542 75.42%
Thyroid receptor binding + 0.8410 84.10%
Glucocorticoid receptor binding + 0.8304 83.04%
Aromatase binding + 0.7645 76.45%
PPAR gamma + 0.7869 78.69%
Honey bee toxicity - 0.6273 62.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9159 91.59%

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
CHEMBL220 P22303 Acetylcholinesterase 99.96% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.77% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.41% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.30% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.92% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.03% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.87% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.53% 96.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 94.86% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.75% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.50% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.35% 89.62%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.13% 95.78%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.23% 92.29%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.93% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.77% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.10% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.07% 95.89%
CHEMBL4208 P20618 Proteasome component C5 88.95% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 88.84% 94.73%
CHEMBL2535 P11166 Glucose transporter 88.59% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.10% 99.15%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.65% 85.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.98% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.14% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.93% 100.00%
CHEMBL3384 Q16512 Protein kinase N1 82.34% 80.71%
CHEMBL259 P32245 Melanocortin receptor 4 82.20% 95.38%

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 139584396
LOTUS LTS0117006
wikiData Q77368201