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Rhizomide 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 74774374-a2c2-4fcd-bfcd-aab3ba69505b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-2-acetamido-N-[(3S,6R,9S,12R,15R,18S,19R)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-9,12,19-trimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H53N7O11/c1-16(2)13-24(38-21(8)44)32(49)42-28-20(7)53-35(52)27(17(3)4)41-33(50)26(15-43)40-30(47)19(6)36-29(46)18(5)37-31(48)25(39-34(28)51)14-22-9-11-23(45)12-10-22/h9-12,16-20,24-28,43,45H,13-15H2,1-8H3,(H,36,46)(H,37,48)(H,38,44)(H,39,51)(H,40,47)(H,41,50)(H,42,49)/t18-,19+,20-,24+,25-,26-,27+,28+/m1/s1
InChI Key XMCXDNFMMPNGJR-MRMWMUPGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H53N7O11
Molecular Weight 747.80 g/mol
Exact Mass 747.38030553 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -1.97
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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(2S)-2-acetamido-N-[(3S,6R,9S,12R,15R,18S,19R)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-9,12,19-trimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4-methylpentanamide
(2S)-2-((1-Hydroxyethylidene)amino)-4-methyl-N-((3S,6R,9S,12R,15R,18S,19R)-5,8,11,14,17-pentahydroxy-6-(hydroxymethyl)-15-((4-hydroxyphenyl)methyl)-9,12,19-trimethyl-2-oxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl)pentanimidate
(2S)-2-[(1-Hydroxyethylidene)amino]-4-methyl-N-[(3S,6R,9S,12R,15R,18S,19R)-5,8,11,14,17-pentahydroxy-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-9,12,19-trimethyl-2-oxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentanimidate
(2S)-2-acetamido-N-((3S,6R,9S,12R,15R,18S,19R)-6-(hydroxymethyl)-15-((4-hydroxyphenyl)methyl)-9,12,19-trimethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl)-4-methylpentanamide
RefChem:179197
CHEBI:219571

2D Structure

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2D Structure of Rhizomide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6933 69.33%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4375 43.75%
OATP2B1 inhibitior + 0.5729 57.29%
OATP1B1 inhibitior + 0.8285 82.85%
OATP1B3 inhibitior + 0.9219 92.19%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9060 90.60%
P-glycoprotein inhibitior + 0.7259 72.59%
P-glycoprotein substrate + 0.9247 92.47%
CYP3A4 substrate + 0.6654 66.54%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8346 83.46%
CYP3A4 inhibition - 0.7399 73.99%
CYP2C9 inhibition - 0.8724 87.24%
CYP2C19 inhibition - 0.8901 89.01%
CYP2D6 inhibition - 0.9271 92.71%
CYP1A2 inhibition - 0.9031 90.31%
CYP2C8 inhibition + 0.5470 54.70%
CYP inhibitory promiscuity - 0.9719 97.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.6779 67.79%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9155 91.55%
Skin irritation - 0.8006 80.06%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7181 71.81%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5397 53.97%
skin sensitisation - 0.8527 85.27%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5840 58.40%
Acute Oral Toxicity (c) III 0.6396 63.96%
Estrogen receptor binding + 0.7499 74.99%
Androgen receptor binding + 0.7161 71.61%
Thyroid receptor binding + 0.5831 58.31%
Glucocorticoid receptor binding + 0.6637 66.37%
Aromatase binding + 0.6197 61.97%
PPAR gamma + 0.7424 74.24%
Honey bee toxicity - 0.8047 80.47%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.4015 40.15%

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 99.37% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.82% 93.10%
CHEMBL3837 P07711 Cathepsin L 98.63% 96.61%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 97.22% 90.93%
CHEMBL4072 P07858 Cathepsin B 97.03% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.72% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.28% 91.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 94.51% 83.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.19% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.06% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.69% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.19% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.13% 85.14%
CHEMBL1949 P62937 Cyclophilin A 88.66% 98.57%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.12% 98.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.96% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.06% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.91% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.55% 89.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.24% 95.56%
CHEMBL268 P43235 Cathepsin K 84.78% 96.85%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.47% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.08% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 81.50% 98.59%
CHEMBL1255126 O15151 Protein Mdm4 81.18% 90.20%
CHEMBL259 P32245 Melanocortin receptor 4 81.04% 95.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.93% 85.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.90% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.32% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.30% 85.00%

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 146684599
LOTUS LTS0159028
wikiData Q105330649