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Anabaenopeptin 908

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 b9f3eeed-0f97-4eee-a805-ee5e931c0397
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILES (Canonical) CCC(C)C1C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CCC2=CC=C(C=C2)O)C)CCC3=CC=C(C=C3)O)C(C)C)NC(=O)NC(CCCN=C(N)N)C(=O)O
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CCC2=CC=C(C=C2)O)C)CCC3=CC=C(C=C3)O)C(C)C)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI InChI=1S/C45H68N10O10/c1-6-27(4)37-40(60)48-24-8-7-10-32(51-45(65)52-34(43(63)64)11-9-25-49-44(46)47)38(58)53-36(26(2)3)41(61)50-33(22-16-28-12-18-30(56)19-13-28)42(62)55(5)35(39(59)54-37)23-17-29-14-20-31(57)21-15-29/h12-15,18-21,26-27,32-37,56-57H,6-11,16-17,22-25H2,1-5H3,(H,48,60)(H,50,61)(H,53,58)(H,54,59)(H,63,64)(H4,46,47,49)(H2,51,52,65)/t27-,32+,33-,34-,35-,36-,37-/m0/s1
InChI Key FPSCSFRHCCJLDN-ORCWKVIUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H68N10O10
Molecular Weight 909.10 g/mol
Exact Mass 908.51198840 g/mol
Topological Polar Surface Area (TPSA) 320.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 10
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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DTXSID901019033
(2S)-2-(((3S,6S,9S,12S,15R)-3-((2S)-butan-2-yl)-6,9-bis(2-(4-hydroxyphenyl)ethyl)-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl)carbamoylamino)-5-(diaminomethylideneamino)pentanoic acid
(2S)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
RefChem:915789
DTXCID601477030
1110667-88-3
CHEMBL555255
SCHEMBL29885356
BDBM50558424

2D Structure

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2D Structure of Anabaenopeptin 908

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6614 66.14%
Caco-2 - 0.8710 87.10%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.4041 40.41%
OATP2B1 inhibitior - 0.7122 71.22%
OATP1B1 inhibitior + 0.8299 82.99%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8798 87.98%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate + 0.8762 87.62%
CYP3A4 substrate + 0.7220 72.20%
CYP2C9 substrate + 0.6063 60.63%
CYP2D6 substrate - 0.8418 84.18%
CYP3A4 inhibition - 0.6110 61.10%
CYP2C9 inhibition - 0.7631 76.31%
CYP2C19 inhibition - 0.7647 76.47%
CYP2D6 inhibition - 0.8733 87.33%
CYP1A2 inhibition - 0.8706 87.06%
CYP2C8 inhibition + 0.6877 68.77%
CYP inhibitory promiscuity - 0.9708 97.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6284 62.84%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.7699 76.99%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6966 69.66%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5538 55.38%
skin sensitisation - 0.8557 85.57%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7557 75.57%
Acute Oral Toxicity (c) III 0.6261 62.61%
Estrogen receptor binding + 0.8036 80.36%
Androgen receptor binding + 0.7359 73.59%
Thyroid receptor binding + 0.5881 58.81%
Glucocorticoid receptor binding + 0.5736 57.36%
Aromatase binding + 0.6283 62.83%
PPAR gamma + 0.7693 76.93%
Honey bee toxicity - 0.7744 77.44%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9349 93.49%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.67% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.01% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 96.38% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.17% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.68% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.19% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.12% 90.08%
CHEMBL236 P41143 Delta opioid receptor 94.64% 99.35%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.02% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.06% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.98% 91.11%
CHEMBL4072 P07858 Cathepsin B 91.05% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.68% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.64% 99.17%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 89.94% 96.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.09% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 87.64% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 86.92% 97.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.61% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.38% 86.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.34% 88.42%
CHEMBL268 P43235 Cathepsin K 83.44% 96.85%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.16% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.69% 94.00%
CHEMBL1949 P62937 Cyclophilin A 82.66% 98.57%
CHEMBL259 P32245 Melanocortin receptor 4 82.34% 95.38%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.82% 82.86%
CHEMBL3384 Q16512 Protein kinase N1 81.49% 80.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.18% 89.50%
CHEMBL2535 P11166 Glucose transporter 80.92% 98.75%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.89% 96.33%
CHEMBL255 P29275 Adenosine A2b receptor 80.64% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.16% 95.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.05% 96.37%

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 25210015
LOTUS LTS0066812
wikiData Q104999357