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Cyanopeptolin 1007

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 90ae6f23-0a52-4f07-b800-2803241d9b2d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
SMILES (Canonical) CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
SMILES (Isomeric) CCCCCC(=O)NC(CC(=O)O)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI InChI=1S/C49H70N10O13/c1-6-7-9-16-37(61)53-34(26-39(63)64)43(66)57-41-28(4)72-48(71)40(27(2)3)56-44(67)35(24-30-17-19-31(60)20-18-30)58(5)47(70)36(25-29-13-10-8-11-14-29)59-38(62)22-21-33(46(59)69)55-42(65)32(54-45(41)68)15-12-23-52-49(50)51/h8,10-11,13-14,17-20,27-28,32-36,38,40-41,60,62H,6-7,9,12,15-16,21-26H2,1-5H3,(H,53,61)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,63,64)(H4,50,51,52)/t28-,32-,33-,34?,35-,36-,38+,40-,41-/m0/s1
InChI Key NXYIQBUCMJLPLM-YSSHBZHUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C49H70N10O13
Molecular Weight 1007.10 g/mol
Exact Mass 1006.51238233 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP 1.80
Atomic LogP (AlogP) -0.55
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 18

Synonyms

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4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
3-(((2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-((4-hydroxyphenyl)methyl)-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosa-6,13,16-trien-12-yl)-C-hydroxycarbonimidoyl)-3-((1-hydroxyhexylidene)amino)propanoate
3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyhexylidene)amino]propanoate
4-(((2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-(3-(diaminomethylideneamino)propyl)-21-hydroxy-5-((4-hydroxyphenyl)methyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)amino)-3-(hexanoylamino)-4-oxobutanoic acid
RefChem:129070
CHEBI:221631
DTXSID901046963

2D Structure

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2D Structure of Cyanopeptolin 1007

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6610 66.10%
Caco-2 - 0.8716 87.16%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.4299 42.99%
OATP2B1 inhibitior - 0.7163 71.63%
OATP1B1 inhibitior + 0.8022 80.22%
OATP1B3 inhibitior + 0.9233 92.33%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9401 94.01%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate + 0.8892 88.92%
CYP3A4 substrate + 0.7332 73.32%
CYP2C9 substrate - 0.5923 59.23%
CYP2D6 substrate - 0.8510 85.10%
CYP3A4 inhibition - 0.8574 85.74%
CYP2C9 inhibition - 0.8299 82.99%
CYP2C19 inhibition - 0.7860 78.60%
CYP2D6 inhibition - 0.8720 87.20%
CYP1A2 inhibition - 0.8731 87.31%
CYP2C8 inhibition + 0.7903 79.03%
CYP inhibitory promiscuity - 0.9916 99.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6211 62.11%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.7740 77.40%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis + 0.5072 50.72%
Human Ether-a-go-go-Related Gene inhibition - 0.3715 37.15%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8502 85.02%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.4805 48.05%
Acute Oral Toxicity (c) III 0.5497 54.97%
Estrogen receptor binding + 0.8111 81.11%
Androgen receptor binding + 0.6919 69.19%
Thyroid receptor binding + 0.5978 59.78%
Glucocorticoid receptor binding + 0.5562 55.62%
Aromatase binding + 0.6264 62.64%
PPAR gamma + 0.7664 76.64%
Honey bee toxicity - 0.7245 72.45%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9317 93.17%

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 99.96% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.31% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.08% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.93% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.84% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.59% 92.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.43% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.38% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.68% 94.45%
CHEMBL4072 P07858 Cathepsin B 93.19% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.50% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.47% 97.64%
CHEMBL4644 P41968 Melanocortin receptor 3 92.01% 99.52%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.59% 90.71%
CHEMBL236 P41143 Delta opioid receptor 91.03% 99.35%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.55% 90.93%
CHEMBL221 P23219 Cyclooxygenase-1 89.97% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.81% 90.08%
CHEMBL3837 P07711 Cathepsin L 88.90% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.27% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.27% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.20% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.77% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.74% 97.14%
CHEMBL1949 P62937 Cyclophilin A 87.57% 98.57%
CHEMBL3891 P07384 Calpain 1 87.14% 93.04%
CHEMBL3776 Q14790 Caspase-8 86.92% 97.06%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.67% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.60% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.03% 96.47%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.71% 95.00%
CHEMBL2535 P11166 Glucose transporter 82.39% 98.75%
CHEMBL4608 P33032 Melanocortin receptor 5 82.28% 97.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.67% 97.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.42% 97.33%
CHEMBL226 P30542 Adenosine A1 receptor 80.12% 95.93%

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 146684849
LOTUS LTS0112098
wikiData Q105187377