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Lobocyclamide B

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 6036f7d1-5c90-4099-98e3-cd16e6edcf88
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-[(3S,6R,9S,12R,15R,18S,24S,28R,31S,34R,37S,39R)-9-butan-2-yl-6-[(1R)-1,2-dihydroxyethyl]-28-heptyl-39-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C65H115N13O20/c1-16-18-19-20-21-22-38-26-45(85)71-46(31(5)6)58(91)76-50(53(86)32(7)8)61(94)67-35(12)55(88)75-51(54(87)33(9)10)62(95)69-40(23-24-44(66)84)64(97)77(15)52(34(11)17-2)63(96)74-49(43(83)29-79)60(93)73-48(37(14)81)65(98)78-28-39(82)27-42(78)57(90)70-41(25-30(3)4)56(89)72-47(36(13)80)59(92)68-38/h30-43,46-54,79-83,86-87H,16-29H2,1-15H3,(H2,66,84)(H,67,94)(H,68,92)(H,69,95)(H,70,90)(H,71,85)(H,72,89)(H,73,93)(H,74,96)(H,75,88)(H,76,91)/t34?,35-,36+,37+,38+,39+,40+,41+,42-,43-,46-,47-,48-,49+,50?,51+,52-,53-,54-/m0/s1
InChI Key HUGDRGVGWFSHET-WJFFKZKPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C65H115N13O20
Molecular Weight 1398.70 g/mol
Exact Mass 1397.83813311 g/mol
Topological Polar Surface Area (TPSA) 516.00 Ų
XlogP 2.40
Atomic LogP (AlogP) -4.43
H-Bond Acceptor 20
H-Bond Donor 18
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Lobocyclamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6638 66.38%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.5405 54.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8086 80.86%
OATP1B3 inhibitior + 0.9078 90.78%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9234 92.34%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate + 0.8846 88.46%
CYP3A4 substrate + 0.7323 73.23%
CYP2C9 substrate - 0.6025 60.25%
CYP2D6 substrate - 0.8296 82.96%
CYP3A4 inhibition - 0.9336 93.36%
CYP2C9 inhibition - 0.8998 89.98%
CYP2C19 inhibition - 0.9181 91.81%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.9397 93.97%
CYP2C8 inhibition + 0.7158 71.58%
CYP inhibitory promiscuity - 0.9961 99.61%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6037 60.37%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7680 76.80%
Skin corrosion - 0.9001 90.01%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6731 67.31%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5162 51.62%
skin sensitisation - 0.8749 87.49%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7423 74.23%
Acute Oral Toxicity (c) III 0.6494 64.94%
Estrogen receptor binding + 0.6833 68.33%
Androgen receptor binding + 0.7233 72.33%
Thyroid receptor binding + 0.5625 56.25%
Glucocorticoid receptor binding + 0.7224 72.24%
Aromatase binding + 0.7325 73.25%
PPAR gamma + 0.7779 77.79%
Honey bee toxicity - 0.7169 71.69%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5434 54.34%
Fish aquatic toxicity - 0.7373 73.73%

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 99.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.60% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.56% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 98.24% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.20% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 96.40% 97.79%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.95% 91.81%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.64% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.11% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.89% 95.00%
CHEMBL1949 P62937 Cyclophilin A 94.68% 98.57%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.59% 90.08%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 94.56% 90.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.53% 82.69%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.14% 92.86%
CHEMBL1937 Q92769 Histone deacetylase 2 93.93% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.23% 99.17%
CHEMBL3045 P05771 Protein kinase C beta 93.21% 97.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.12% 96.47%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.91% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.29% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.73% 82.38%
CHEMBL228 P31645 Serotonin transporter 91.72% 95.51%
CHEMBL2443 P49862 Kallikrein 7 91.53% 94.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.09% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.95% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.51% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.84% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.61% 95.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.60% 96.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 87.53% 96.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.80% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.41% 100.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.80% 94.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.70% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.40% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.31% 91.11%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 85.16% 94.55%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 85.13% 80.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.08% 94.66%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.74% 98.46%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.26% 92.32%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.49% 96.90%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.34% 97.23%
CHEMBL4071 P08311 Cathepsin G 82.33% 94.64%
CHEMBL2885 P07451 Carbonic anhydrase III 81.70% 87.45%
CHEMBL2514 O95665 Neurotensin receptor 2 80.97% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.62% 96.37%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.53% 96.95%

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 139585254
LOTUS LTS0130362
wikiData Q77386970