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Cycloheptamycin

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 12ac7e45-953b-468c-8db3-d53243396321
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[9-butan-2-yl-6-(1-hydroxypropyl)-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H68N8O12/c1-12-26(5)41-45(62)54-40(37(58)13-2)47(64)55(8)36(21-30-23-49-34-19-18-32(67-11)22-33(30)34)48(65)68-28(7)39(53-43(60)38(25(3)4)50-24-57)44(61)52-35(20-29-14-16-31(66-10)17-15-29)42(59)51-27(6)46(63)56(41)9/h14-19,22-28,35-41,49,58H,12-13,20-21H2,1-11H3,(H,50,57)(H,51,59)(H,52,61)(H,53,60)(H,54,62)
InChI Key ASSZAURWVSBFSV-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H68N8O12
Molecular Weight 949.10 g/mol
Exact Mass 948.49566963 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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30270-78-1
N-[9-Butan-2-yl-6-(1-hydroxypropyl)-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide
N-(9-butan-2-yl-6-(1-hydroxypropyl)-3-((5-methoxy-1H-indol-3-yl)methyl)-15-((4-methoxyphenyl)methyl)-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl)-2-formamido-3-methylbutanamide
RefChem:129502
CHEBI:219981
N-[9-butan-2-yl-6-(1-hydroxypropyl)-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-ormamido-3-methylbutanamide

2D Structure

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2D Structure of Cycloheptamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8617 86.17%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.3530 35.30%
OATP2B1 inhibitior - 0.5724 57.24%
OATP1B1 inhibitior + 0.7954 79.54%
OATP1B3 inhibitior + 0.9161 91.61%
MATE1 inhibitior - 0.6299 62.99%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9665 96.65%
P-glycoprotein inhibitior + 0.7657 76.57%
P-glycoprotein substrate + 0.8644 86.44%
CYP3A4 substrate + 0.7315 73.15%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.7872 78.72%
CYP3A4 inhibition - 0.5698 56.98%
CYP2C9 inhibition - 0.8020 80.20%
CYP2C19 inhibition - 0.7845 78.45%
CYP2D6 inhibition - 0.8411 84.11%
CYP1A2 inhibition - 0.8472 84.72%
CYP2C8 inhibition + 0.7156 71.56%
CYP inhibitory promiscuity - 0.6277 62.77%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5364 53.64%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.8001 80.01%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6481 64.81%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8926 89.26%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8583 85.83%
Acute Oral Toxicity (c) III 0.6293 62.93%
Estrogen receptor binding + 0.8211 82.11%
Androgen receptor binding + 0.7220 72.20%
Thyroid receptor binding + 0.6174 61.74%
Glucocorticoid receptor binding + 0.6932 69.32%
Aromatase binding + 0.6348 63.48%
PPAR gamma + 0.7967 79.67%
Honey bee toxicity - 0.6794 67.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9500 95.00%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.58% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.10% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.99% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.91% 94.45%
CHEMBL1949 P62937 Cyclophilin A 94.11% 98.57%
CHEMBL3837 P07711 Cathepsin L 94.10% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.99% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 93.98% 98.59%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.24% 92.62%
CHEMBL4072 P07858 Cathepsin B 92.32% 93.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.23% 94.66%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.19% 96.77%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 90.91% 96.69%
CHEMBL2535 P11166 Glucose transporter 90.70% 98.75%
CHEMBL325 Q13547 Histone deacetylase 1 90.48% 95.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.10% 99.17%
CHEMBL4073 P09237 Matrix metalloproteinase 7 87.87% 97.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.85% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.73% 95.89%
CHEMBL4208 P20618 Proteasome component C5 87.72% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.97% 86.92%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.36% 96.31%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.09% 95.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.94% 96.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.02% 90.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.64% 96.90%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.07% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.05% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.45% 89.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.33% 94.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.96% 90.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.07% 93.00%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 80.69% 81.58%
CHEMBL4393 P39900 Matrix metalloproteinase 12 80.54% 92.22%

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 14017877
LOTUS LTS0134076
wikiData Q104918049