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Somamide A

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 1b5d6f1c-6266-44c0-af1d-aa4f4dedbc4f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-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]-4-methylsulfinyl-1-oxobutan-2-yl]hexanamide
SMILES (Canonical) CCCCCC(=O)NC(CCS(=O)C)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(=CC)NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
SMILES (Isomeric) CCCCCC(=O)N[C@@H](CCS(=O)C)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(=C/C)/NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI InChI=1S/C48H67N7O12S/c1-8-10-12-17-38(57)49-34(24-25-68(7)66)43(60)53-41-29(5)67-48(65)40(28(3)4)52-44(61)36(26-31-18-20-32(56)21-19-31)54(6)47(64)37(27-30-15-13-11-14-16-30)55-39(58)23-22-35(46(55)63)51-42(59)33(9-2)50-45(41)62/h9,11,13-16,18-21,28-29,34-37,39-41,56,58H,8,10,12,17,22-27H2,1-7H3,(H,49,57)(H,50,62)(H,51,59)(H,52,61)(H,53,60)/b33-9-/t29-,34+,35+,36+,37+,39-,40+,41+,68?/m1/s1
InChI Key YJIIXVAOLGKWSK-GVBPKDKKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H67N7O12S
Molecular Weight 966.20 g/mol
Exact Mass 965.45684177 g/mol
Topological Polar Surface Area (TPSA) 289.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Somamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7934 79.34%
Caco-2 - 0.8694 86.94%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4581 45.81%
OATP2B1 inhibitior - 0.7121 71.21%
OATP1B1 inhibitior + 0.7880 78.80%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8990 89.90%
P-glycoprotein inhibitior + 0.7512 75.12%
P-glycoprotein substrate + 0.8797 87.97%
CYP3A4 substrate + 0.7397 73.97%
CYP2C9 substrate + 0.5822 58.22%
CYP2D6 substrate - 0.8668 86.68%
CYP3A4 inhibition + 0.5147 51.47%
CYP2C9 inhibition - 0.7829 78.29%
CYP2C19 inhibition - 0.7737 77.37%
CYP2D6 inhibition - 0.8565 85.65%
CYP1A2 inhibition - 0.7880 78.80%
CYP2C8 inhibition + 0.7928 79.28%
CYP inhibitory promiscuity - 0.9694 96.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.5908 59.08%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.7633 76.33%
Skin corrosion - 0.9168 91.68%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3852 38.52%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8438 84.38%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6219 62.19%
Acute Oral Toxicity (c) III 0.6258 62.58%
Estrogen receptor binding + 0.8498 84.98%
Androgen receptor binding + 0.7158 71.58%
Thyroid receptor binding + 0.6025 60.25%
Glucocorticoid receptor binding + 0.5759 57.59%
Aromatase binding + 0.5782 57.82%
PPAR gamma + 0.7844 78.44%
Honey bee toxicity - 0.7050 70.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6350 63.50%
Fish aquatic toxicity + 0.9901 99.01%

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 99.92% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.19% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.77% 99.17%
CHEMBL4072 P07858 Cathepsin B 97.87% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.28% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.76% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.87% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.77% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.72% 93.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.43% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.83% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.68% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.80% 97.64%
CHEMBL3891 P07384 Calpain 1 90.12% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.55% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.20% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.58% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 87.65% 90.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.13% 89.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.45% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.90% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.65% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.51% 86.33%
CHEMBL1949 P62937 Cyclophilin A 84.57% 98.57%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.48% 91.71%
CHEMBL236 P41143 Delta opioid receptor 83.85% 99.35%
CHEMBL5255 O00206 Toll-like receptor 4 83.69% 92.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 83.62% 92.12%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.10% 97.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.43% 82.38%
CHEMBL340 P08684 Cytochrome P450 3A4 81.62% 91.19%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.46% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.29% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.19% 94.66%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.13% 92.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.60% 97.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.34% 89.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.03% 90.93%

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 11967485
LOTUS LTS0158206
wikiData Q105349281