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3-[(1R,4S,7S,13S,16S,19R,22S,25S,28S,31S,34R,37S,40S,46R,49S,52S,55S,58S,61S,64R,67S,70S,76S,79S,82R,85S)-22,28,61-tris(4-aminobutyl)-25,31-dibenzyl-52-[(2S)-butan-2-yl]-4-(3-carbamimidamidopropyl)-3,6,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,78,81,84,87-pentacosahydroxy-13,37-bis[(1R)-1-hydroxyethyl]-49,58,79,85-tetrakis(hydroxymethyl)-16,76-bis[(4-hydroxyphenyl)methyl]-55-methyl-12,75-dioxo-67-propan-2-yl-89,90,93,94,97,98-hexathia-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,74,77,80,83,86-heptacosazahexacyclo[44.41.4.419,64.434,82.07,11.070,74]nonanonaconta-2,5,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,77,80,83,86-pentacosaen-40-yl]propanoic 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 65f93b95-be5f-4954-8a01-9c973a5a1ad8
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 3-[(1R,4S,7S,13S,16S,19R,22S,25S,28S,31S,34R,37S,40S,46R,49S,52S,55S,58S,61S,64R,67S,70S,76S,79S,82R,85S)-22,28,61-tris(4-aminobutyl)-25,31-dibenzyl-52-[(2S)-butan-2-yl]-4-(3-carbamimidamidopropyl)-3,6,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,78,81,84,87-pentacosahydroxy-13,37-bis[(1R)-1-hydroxyethyl]-49,58,79,85-tetrakis(hydroxymethyl)-16,76-bis[(4-hydroxyphenyl)methyl]-55-methyl-12,75-dioxo-67-propan-2-yl-89,90,93,94,97,98-hexathia-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,74,77,80,83,86-heptacosazahexacyclo[44.41.4.419,64.434,82.07,11.070,74]nonanonaconta-2,5,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,77,80,83,86-pentacosaen-40-yl]propanoic acid
SMILES (Canonical) CCC(C)C1C(=NC(C(=NC2CSSCC3C(=NC(C(=NC4CSSCC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(CSSCC(C(=NC(C(=NC(C(=NC(C(=N1)O)C)O)CO)O)CCCCN)O)N=C(C(N=C(C5CCCN5C(=O)C(N=C(C(N=C4O)CO)O)CC6=CC=C(C=C6)O)O)C(C)C)O)C(=NC(C(=NC(C(=O)N7CCCC7C(=NC(C(=N3)O)CCCNC(=N)N)O)C(C)O)O)CC8=CC=C(C=C8)O)O)O)CCCCN)O)CC9=CC=CC=C9)O)CCCCN)O)CC1=CC=CC=C1)O)N=C(C(N=C(C(N=C(CN=C2O)O)CCC(=O)O)O)C(C)O)O)O)CO)O)O)CO)O
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=N[C@H](C(=N[C@H]2CSSC[C@H]3C(=N[C@H](C(=N[C@H]4CSSC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@@H](CSSC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N1)O)C)O)CO)O)CCCCN)O)N=C([C@@H](N=C([C@@H]5CCCN5C(=O)[C@@H](N=C([C@@H](N=C4O)CO)O)CC6=CC=C(C=C6)O)O)C(C)C)O)C(=N[C@H](C(=N[C@H](C(=O)N7CCC[C@H]7C(=N[C@H](C(=N3)O)CCCNC(=N)N)O)[C@@H](C)O)O)CC8=CC=C(C=C8)O)O)O)CCCCN)O)CC9=CC=CC=C9)O)CCCCN)O)CC1=CC=CC=C1)O)N=C([C@@H](N=C([C@@H](N=C(CN=C2O)O)CCC(=O)O)O)[C@@H](C)O)O)O)CO)O)O)CO)O
InChI InChI=1S/C129H191N33O37S6/c1-8-66(4)100-125(196)150-88(58-166)116(187)151-89-59-200-201-61-91-120(191)149-87(57-165)115(186)154-92-62-203-205-64-94(156-126(197)101(68(6)167)159-109(180)80(42-43-98(172)173)138-97(171)54-136-104(89)175)119(190)144-82(51-71-26-13-10-14-27-71)111(182)139-76(28-15-18-44-130)105(176)143-81(50-70-24-11-9-12-25-70)110(181)140-78(30-17-20-46-132)107(178)152-90(118(189)145-83(52-72-34-38-74(169)39-35-72)112(183)160-102(69(7)168)128(199)162-49-23-32-95(162)122(193)142-79(108(179)153-91)31-21-47-135-129(133)134)60-202-204-63-93(117(188)141-77(29-16-19-45-131)106(177)147-85(55-163)113(184)137-67(5)103(174)158-100)155-124(195)99(65(2)3)157-123(194)96-33-22-48-161(96)127(198)84(53-73-36-40-75(170)41-37-73)146-114(185)86(56-164)148-121(92)192/h9-14,24-27,34-41,65-69,76-96,99-102,163-170H,8,15-23,28-33,42-64,130-132H2,1-7H3,(H,136,175)(H,137,184)(H,138,171)(H,139,182)(H,140,181)(H,141,188)(H,142,193)(H,143,176)(H,144,190)(H,145,189)(H,146,185)(H,147,177)(H,148,192)(H,149,191)(H,150,196)(H,151,187)(H,152,178)(H,153,179)(H,154,186)(H,155,195)(H,156,197)(H,157,194)(H,158,174)(H,159,180)(H,160,183)(H,172,173)(H4,133,134,135)/t66-,67-,68+,69+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-,101-,102-/m0/s1
InChI Key DIHQXZONSJVFJY-UPRQFWENSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C129H191N33O37S6
Molecular Weight 2988.50 g/mol
Exact Mass 2987.2436460 g/mol
Topological Polar Surface Area (TPSA) 1350.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 9.28
H-Bond Acceptor 46
H-Bond Donor 40
Rotatable Bonds 36

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(1R,4S,7S,13S,16S,19R,22S,25S,28S,31S,34R,37S,40S,46R,49S,52S,55S,58S,61S,64R,67S,70S,76S,79S,82R,85S)-22,28,61-tris(4-aminobutyl)-25,31-dibenzyl-52-[(2S)-butan-2-yl]-4-(3-carbamimidamidopropyl)-3,6,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,78,81,84,87-pentacosahydroxy-13,37-bis[(1R)-1-hydroxyethyl]-49,58,79,85-tetrakis(hydroxymethyl)-16,76-bis[(4-hydroxyphenyl)methyl]-55-methyl-12,75-dioxo-67-propan-2-yl-89,90,93,94,97,98-hexathia-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,74,77,80,83,86-heptacosazahexacyclo[44.41.4.419,64.434,82.07,11.070,74]nonanonaconta-2,5,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,77,80,83,86-pentacosaen-40-yl]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9138 91.38%
Caco-2 - 0.8555 85.55%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5183 51.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8221 82.21%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8643 86.43%
CYP3A4 substrate + 0.7404 74.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7877 78.77%
CYP3A4 inhibition - 0.7069 70.69%
CYP2C9 inhibition - 0.7783 77.83%
CYP2C19 inhibition - 0.7180 71.80%
CYP2D6 inhibition - 0.8705 87.05%
CYP1A2 inhibition - 0.8273 82.73%
CYP2C8 inhibition + 0.8143 81.43%
CYP inhibitory promiscuity - 0.9188 91.88%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5630 56.30%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.8951 89.51%
Skin irritation - 0.7668 76.68%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7201 72.01%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8382 83.82%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8889 88.89%
Acute Oral Toxicity (c) III 0.5289 52.89%
Estrogen receptor binding - 0.6418 64.18%
Androgen receptor binding + 0.7807 78.07%
Thyroid receptor binding + 0.8367 83.67%
Glucocorticoid receptor binding + 0.8667 86.67%
Aromatase binding + 0.8276 82.76%
PPAR gamma + 0.7914 79.14%
Honey bee toxicity - 0.6849 68.49%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9538 95.38%

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 99.95% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.10% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.09% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.71% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.08% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.78% 85.14%
CHEMBL2514 O95665 Neurotensin receptor 2 91.84% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.53% 82.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.09% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.56% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.94% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.77% 85.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.51% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.66% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.14% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.08% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.00% 97.64%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.59% 95.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.51% 98.46%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.95% 93.56%
CHEMBL4071 P08311 Cathepsin G 83.82% 94.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.93% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.66% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.58% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.57% 90.24%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.23% 96.37%
CHEMBL221 P23219 Cyclooxygenase-1 81.19% 90.17%
CHEMBL2535 P11166 Glucose transporter 80.99% 98.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.94% 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 163191728
LOTUS LTS0234572
wikiData Q104981366