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Somamide B

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 9a863e02-52fd-468f-8794-a7147609b5be
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(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]-2-(butanoylamino)pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H62N8O12/c1-7-12-36(57)48-31(19-21-35(47)56)41(60)52-39-26(5)66-46(65)38(25(3)4)51-42(61)33(23-28-15-17-29(55)18-16-28)53(6)45(64)34(24-27-13-10-9-11-14-27)54-37(58)22-20-32(44(54)63)50-40(59)30(8-2)49-43(39)62/h8-11,13-18,25-26,31-34,37-39,55,58H,7,12,19-24H2,1-6H3,(H2,47,56)(H,48,57)(H,49,62)(H,50,59)(H,51,61)(H,52,60)/b30-8-/t26-,31+,32+,33+,34+,37-,38+,39+/m1/s1
InChI Key QNGONASSDVVIFN-UAMDCIPZSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C46H62N8O12
Molecular Weight 919.00 g/mol
Exact Mass 918.44871944 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 2.10
Atomic LogP (AlogP) -0.06
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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CHEMBL399107
DTXSID801319199
BDBM50479190
(2S)-N-[(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]-2-(butanoylamino)pentanediamide

2D Structure

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2D Structure of Somamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6490 64.90%
Caco-2 - 0.8734 87.34%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4675 46.75%
OATP2B1 inhibitior - 0.5765 57.65%
OATP1B1 inhibitior + 0.8010 80.10%
OATP1B3 inhibitior + 0.9191 91.91%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.8617 86.17%
P-glycoprotein inhibitior + 0.7545 75.45%
P-glycoprotein substrate + 0.8883 88.83%
CYP3A4 substrate + 0.7334 73.34%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition + 0.6236 62.36%
CYP2C9 inhibition - 0.8297 82.97%
CYP2C19 inhibition - 0.7721 77.21%
CYP2D6 inhibition - 0.8659 86.59%
CYP1A2 inhibition - 0.8516 85.16%
CYP2C8 inhibition + 0.7504 75.04%
CYP inhibitory promiscuity - 0.9327 93.27%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5538 55.38%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.7741 77.41%
Skin corrosion - 0.9180 91.80%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3942 39.42%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8678 86.78%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8211 82.11%
Acute Oral Toxicity (c) III 0.6194 61.94%
Estrogen receptor binding + 0.8424 84.24%
Androgen receptor binding + 0.7202 72.02%
Thyroid receptor binding + 0.5888 58.88%
Glucocorticoid receptor binding - 0.4811 48.11%
Aromatase binding + 0.6021 60.21%
PPAR gamma + 0.7875 78.75%
Honey bee toxicity - 0.7085 70.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9546 95.46%

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 99.83% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.72% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.69% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.34% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.22% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.09% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.68% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.52% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.08% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.19% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.71% 95.89%
CHEMBL4072 P07858 Cathepsin B 89.14% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.34% 97.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.04% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.44% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.41% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.61% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.27% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.15% 90.71%
CHEMBL3891 P07384 Calpain 1 85.07% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 85.04% 91.19%
CHEMBL1949 P62937 Cyclophilin A 84.98% 98.57%
CHEMBL4040 P28482 MAP kinase ERK2 84.90% 83.82%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.35% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.44% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.42% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.98% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.21% 97.33%
CHEMBL3837 P07711 Cathepsin L 80.56% 96.61%
CHEMBL255 P29275 Adenosine A2b receptor 80.50% 98.59%

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 23657292
LOTUS LTS0116012
wikiData Q75063571