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2-[6-Carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,43,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-44,64-bis[[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 39cf8223-3cd3-4c29-8dcd-015d6654da2d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,43,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-44,64-bis[[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) CCCCCCCCCC(=O)NC1C(C(C(OC1OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)O)C5=C(C(=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8Cl)Cl)OC9C(C(C(C(O9)CO)O)O)O)OC1=C(C=C(C=C1)C(C1C(=O)NC(C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)N1)NC)O)O)Cl)C(=O)N6)O)Cl)Cl)OC1C(C(C(C(O1)CO)O)O)O)C(=O)O)C(=O)O)O)O
SMILES (Isomeric) CCCCCCCCCC(=O)NC1C(C(C(OC1OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)O)C5=C(C(=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8Cl)Cl)OC9C(C(C(C(O9)CO)O)O)O)OC1=C(C=C(C=C1)C(C1C(=O)NC(C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)N1)NC)O)O)Cl)C(=O)N6)O)Cl)Cl)OC1C(C(C(C(O1)CO)O)O)O)C(=O)O)C(=O)O)O)O
InChI InChI=1S/C87H91Cl5N8O35/c1-3-4-5-6-7-8-9-10-52(107)94-61-66(111)69(114)76(84(125)126)135-85(61)132-72-33-18-41(90)74(42(91)19-33)129-49-22-32-21-48(75(49)134-87-71(116)68(113)65(110)51(28-102)131-87)128-46-14-12-30(16-39(46)88)63(108)60-81(121)97-58(38-25-35(26-45(106)54(38)92)127-47-20-29(11-13-43(47)104)55(93-2)77(117)99-60)80(120)96-57(32)78(118)95-56-31-15-37(73(40(89)17-31)133-86-70(115)67(112)64(109)50(27-101)130-86)53-36(23-34(103)24-44(53)105)59(83(123)124)98-82(122)62(72)100-79(56)119/h11-26,50-51,55-72,76,85-87,93,101-106,108-116H,3-10,27-28H2,1-2H3,(H,94,107)(H,95,118)(H,96,120)(H,97,121)(H,98,122)(H,99,117)(H,100,119)(H,123,124)(H,125,126)
InChI Key YMMGERHTUDYWJN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C87H91Cl5N8O35
Molecular Weight 1985.90 g/mol
Exact Mass 1984.399995 g/mol
Topological Polar Surface Area (TPSA) 677.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.82
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-[6-Carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,43,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-44,64-bis[[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 + 0.7086 70.86%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Nucleus 0.4709 47.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8113 81.13%
OATP1B3 inhibitior + 0.9172 91.72%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9628 96.28%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8181 81.81%
CYP3A4 substrate + 0.7584 75.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8388 83.88%
CYP3A4 inhibition - 0.6548 65.48%
CYP2C9 inhibition - 0.8367 83.67%
CYP2C19 inhibition - 0.7475 74.75%
CYP2D6 inhibition - 0.8347 83.47%
CYP1A2 inhibition - 0.8077 80.77%
CYP2C8 inhibition + 0.8827 88.27%
CYP inhibitory promiscuity - 0.7337 73.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5699 56.99%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7642 76.42%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7513 75.13%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6626 66.26%
skin sensitisation - 0.8575 85.75%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6166 61.66%
Acute Oral Toxicity (c) III 0.6489 64.89%
Estrogen receptor binding + 0.5394 53.94%
Androgen receptor binding + 0.7599 75.99%
Thyroid receptor binding + 0.8306 83.06%
Glucocorticoid receptor binding + 0.8224 82.24%
Aromatase binding + 0.7459 74.59%
PPAR gamma + 0.7899 78.99%
Honey bee toxicity - 0.6332 63.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5694 56.94%
Fish aquatic toxicity + 0.9378 93.78%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.62% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.85% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.31% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 96.80% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.41% 89.00%
CHEMBL220 P22303 Acetylcholinesterase 93.33% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.58% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 92.47% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.12% 92.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.69% 86.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.64% 92.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.52% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.76% 85.00%
CHEMBL1951 P21397 Monoamine oxidase A 87.04% 91.49%
CHEMBL4208 P20618 Proteasome component C5 86.73% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.27% 93.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.15% 97.31%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.72% 89.62%
CHEMBL4530 P00488 Coagulation factor XIII 82.58% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.57% 99.15%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.31% 96.37%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.27% 96.90%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.76% 96.21%
CHEMBL2535 P11166 Glucose transporter 81.44% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.53% 90.71%

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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Cross-Links

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PubChem 163053763
LOTUS LTS0039873
wikiData Q104201843