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Kohamamide C

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 ca4329d0-740b-48e7-b08e-68d40931c015
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,13S,16S,19S,22S)-3-[(2S)-butan-2-yl]-7,12,12,16-tetramethyl-19-(2-methylpropyl)-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H71N5O9/c1-14-16-17-20-30-41(11,12)40(53)44-31(24(5)6)36(49)45(13)32(25(7)8)39(52)55-33(26(9)15-2)37(50)46-21-18-19-29(46)35(48)43-28(22-23(3)4)34(47)42-27(10)38(51)54-30/h23-33H,14-22H2,1-13H3,(H,42,47)(H,43,48)(H,44,53)/t26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChI Key RWDZWKKRSSTUCK-DKTXOJPGSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C41H71N5O9
Molecular Weight 778.00 g/mol
Exact Mass 777.52517886 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 4.13
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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(3S,6S,9S,13S,16S,19S,22S)-3-((2S)-butan-2-yl)-7,12,12,16-tetramethyl-19-(2-methylpropyl)-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo(20.3.0)pentacosane-2,5,8,11,15,18,21-heptone
(3S,6S,9S,13S,16S,19S,22S)-3-[(2S)-butan-2-yl]-7,12,12,16-tetramethyl-19-(2-methylpropyl)-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
RefChem:151363
CHEMBL4215347
CHEBI:207907

2D Structure

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2D Structure of Kohamamide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5430 54.30%
Caco-2 - 0.8369 83.69%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.6712 67.12%
OATP2B1 inhibitior + 0.5600 56.00%
OATP1B1 inhibitior + 0.7986 79.86%
OATP1B3 inhibitior + 0.9143 91.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.4535 45.35%
P-glycoprotein inhibitior + 0.7704 77.04%
P-glycoprotein substrate + 0.8705 87.05%
CYP3A4 substrate + 0.6979 69.79%
CYP2C9 substrate - 0.8100 81.00%
CYP2D6 substrate - 0.8506 85.06%
CYP3A4 inhibition - 0.8106 81.06%
CYP2C9 inhibition - 0.8775 87.75%
CYP2C19 inhibition - 0.8682 86.82%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.8761 87.61%
CYP2C8 inhibition + 0.5938 59.38%
CYP inhibitory promiscuity - 0.9845 98.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5831 58.31%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.7799 77.99%
Skin corrosion - 0.8960 89.60%
Ames mutagenesis - 0.6391 63.91%
Human Ether-a-go-go-Related Gene inhibition - 0.5387 53.87%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8685 86.85%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5757 57.57%
Acute Oral Toxicity (c) III 0.6679 66.79%
Estrogen receptor binding + 0.8003 80.03%
Androgen receptor binding + 0.6628 66.28%
Thyroid receptor binding + 0.5238 52.38%
Glucocorticoid receptor binding + 0.7065 70.65%
Aromatase binding + 0.6827 68.27%
PPAR gamma + 0.7308 73.08%
Honey bee toxicity - 0.7825 78.25%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5604 56.04%
Fish aquatic toxicity + 0.6453 64.53%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.63% 97.25%
CHEMBL2581 P07339 Cathepsin D 99.40% 98.95%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.53% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 97.17% 82.38%
CHEMBL3837 P07711 Cathepsin L 96.75% 96.61%
CHEMBL217 P14416 Dopamine D2 receptor 96.37% 95.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.01% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 95.49% 97.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.07% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 94.92% 94.75%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.12% 94.66%
CHEMBL332 P03956 Matrix metalloproteinase-1 93.32% 94.50%
CHEMBL3524 P56524 Histone deacetylase 4 93.24% 92.97%
CHEMBL325 Q13547 Histone deacetylase 1 93.08% 95.92%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.36% 92.12%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.84% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.71% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.52% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.34% 97.09%
CHEMBL1949 P62937 Cyclophilin A 89.86% 98.57%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.11% 99.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.85% 90.71%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.67% 90.24%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.32% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.21% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.03% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.50% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.03% 96.47%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.99% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.89% 95.89%
CHEMBL4616 Q92847 Ghrelin receptor 86.25% 92.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.06% 91.24%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.69% 95.00%
CHEMBL2443 P49862 Kallikrein 7 85.37% 94.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.92% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.86% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.40% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.63% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.57% 92.86%
CHEMBL3691 Q13822 Autotaxin 83.37% 96.39%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.32% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 82.39% 97.79%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.23% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.19% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.03% 86.33%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.99% 96.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.68% 96.90%
CHEMBL238 Q01959 Dopamine transporter 80.38% 95.88%

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 139589742
LOTUS LTS0021025
wikiData Q105246473