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(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-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 2b89332d-3918-4022-baaf-a7de29ab84c7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52-,53+,54-,55+,65-,66-/m0/s1
InChI Key WKNFBFHAYANQHF-HOTFASCLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C66H73Cl2N9O24
Molecular Weight 1447.20 g/mol
Exact Mass 1445.4145496 g/mol
Topological Polar Surface Area (TPSA) 527.00 Ų
XlogP -2.20
Atomic LogP (AlogP) 0.31
H-Bond Acceptor 25
H-Bond Donor 18
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-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 + 0.6980 69.80%
Caco-2 - 0.8598 85.98%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Lysosomes 0.5110 51.10%
OATP2B1 inhibitior - 0.8619 86.19%
OATP1B1 inhibitior + 0.8784 87.84%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9374 93.74%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8406 84.06%
CYP3A4 substrate + 0.7591 75.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8435 84.35%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9026 90.26%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.8602 86.02%
CYP inhibitory promiscuity - 0.7268 72.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.4997 49.97%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.7792 77.92%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7275 72.75%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.7052 70.52%
skin sensitisation - 0.8513 85.13%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5200 52.00%
Acute Oral Toxicity (c) III 0.6193 61.93%
Estrogen receptor binding + 0.6682 66.82%
Androgen receptor binding + 0.7645 76.45%
Thyroid receptor binding + 0.7559 75.59%
Glucocorticoid receptor binding + 0.8048 80.48%
Aromatase binding + 0.7217 72.17%
PPAR gamma + 0.8102 81.02%
Honey bee toxicity - 0.6202 62.02%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5705 57.05%
Fish aquatic toxicity + 0.8558 85.58%

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 99.83% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.67% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.08% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.51% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.11% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.03% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.52% 96.21%
CHEMBL4208 P20618 Proteasome component C5 94.67% 90.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.21% 92.29%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 94.02% 97.31%
CHEMBL3837 P07711 Cathepsin L 93.16% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.06% 95.56%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 93.04% 92.32%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.98% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 92.60% 90.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 91.36% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.33% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.30% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.22% 96.47%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.22% 85.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.16% 99.17%
CHEMBL236 P41143 Delta opioid receptor 89.32% 99.35%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.64% 96.38%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 88.30% 97.03%
CHEMBL259 P32245 Melanocortin receptor 4 88.00% 95.38%
CHEMBL3401 O75469 Pregnane X receptor 87.81% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.77% 95.89%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 86.89% 95.71%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.49% 97.53%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.95% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.95% 97.14%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.15% 95.78%
CHEMBL340 P08684 Cytochrome P450 3A4 83.95% 91.19%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.51% 96.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.57% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.27% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.19% 100.00%
CHEMBL242 Q92731 Estrogen receptor beta 82.18% 98.35%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.78% 96.37%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.18% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.01% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.90% 89.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.51% 96.00%

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 162897500
LOTUS LTS0105216
wikiData Q105307486