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(1S,2R,19R,22R,34S,37R,40R,52S)-47-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-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 49be26df-d43c-41ae-ba9b-c9ceaff8368c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (1S,2R,19R,22R,34S,37R,40R,52S)-47-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid
SMILES (Canonical) CCCCCCCCCCC(=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)COC(=O)C)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)O)O)Cl)C(=O)O)O)O
SMILES (Isomeric) CCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COC(=O)C)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)O)O)Cl)C(=O)O)O)O
InChI InChI=1S/C84H88Cl2N8O30/c1-4-5-6-7-8-9-10-11-12-57(100)89-66-69(103)71(105)74(82(115)116)124-83(66)123-73-54-27-39-28-55(73)120-51-22-17-38(25-46(51)85)67(101)65-80(112)93-64(81(113)114)44-29-40(96)30-53(121-84-72(106)70(104)68(102)56(122-84)33-117-34(2)95)58(44)43-24-36(15-20-48(43)97)61(77(109)94-65)90-78(110)62(39)91-79(111)63-45-31-42(32-50(99)59(45)86)119-52-26-37(16-21-49(52)98)60(87-3)76(108)88-47(75(107)92-63)23-35-13-18-41(118-54)19-14-35/h13-22,24-32,47,56,60-72,74,83-84,87,96-99,101-106H,4-12,23,33H2,1-3H3,(H,88,108)(H,89,100)(H,90,110)(H,91,111)(H,92,107)(H,93,112)(H,94,109)(H,113,114)(H,115,116)/t47-,56-,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,74+,83-,84+/m1/s1
InChI Key CMVFPHOGXNUXOA-QJUPOUOUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C84H88Cl2N8O30
Molecular Weight 1760.50 g/mol
Exact Mass 1758.4983388 g/mol
Topological Polar Surface Area (TPSA) 584.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.51
H-Bond Acceptor 29
H-Bond Donor 20
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,19R,22R,34S,37R,40R,52S)-47-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-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 + 0.6803 68.03%
Caco-2 - 0.8587 85.87%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Nucleus 0.4123 41.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8068 80.68%
OATP1B3 inhibitior + 0.9039 90.39%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9742 97.42%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8285 82.85%
CYP3A4 substrate + 0.7595 75.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8427 84.27%
CYP3A4 inhibition - 0.5221 52.21%
CYP2C9 inhibition - 0.8374 83.74%
CYP2C19 inhibition - 0.8109 81.09%
CYP2D6 inhibition - 0.8737 87.37%
CYP1A2 inhibition - 0.8376 83.76%
CYP2C8 inhibition + 0.8854 88.54%
CYP inhibitory promiscuity - 0.7369 73.69%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5595 55.95%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7719 77.19%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7587 75.87%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5094 50.94%
skin sensitisation - 0.8599 85.99%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.6458 64.58%
Acute Oral Toxicity (c) III 0.6382 63.82%
Estrogen receptor binding + 0.5711 57.11%
Androgen receptor binding + 0.7575 75.75%
Thyroid receptor binding + 0.8027 80.27%
Glucocorticoid receptor binding + 0.7976 79.76%
Aromatase binding + 0.7402 74.02%
PPAR gamma + 0.7951 79.51%
Honey bee toxicity - 0.6229 62.29%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5994 59.94%
Fish aquatic toxicity + 0.9698 96.98%

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 99.90% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.87% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 99.75% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.31% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.47% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 95.56% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.52% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 93.40% 91.49%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.20% 96.95%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 92.78% 85.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.31% 97.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.98% 92.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.45% 86.33%
CHEMBL5957 P21589 5'-nucleotidase 91.32% 97.78%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.78% 89.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.48% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.46% 97.25%
CHEMBL2535 P11166 Glucose transporter 90.37% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 90.37% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.19% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.04% 92.08%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.45% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.43% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.26% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.54% 83.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.52% 97.31%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.29% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.14% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.71% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.09% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.77% 96.21%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139588812
LOTUS LTS0046204
wikiData Q104965250