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Myriastramide 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 786a3483-2f34-4eea-b139-475d58de388d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,8S,15S,18S,24S,30S)-15-[(2S)-butan-2-yl]-12,30-dimethyl-8-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-13,35-dioxa-6,9,16,22,28,31,36,37-octazahexacyclo[31.2.1.111,14.02,6.018,22.024,28]heptatriaconta-1(36),11,14(37),33-tetraene-7,10,17,23,29,32-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H58N8O9/c1-7-26(4)36-42-50-37(28(6)62-42)40(56)47-31(23-29-14-16-30(17-15-29)60-22-18-25(2)3)44(58)52-20-9-12-34(52)41-48-32(24-61-41)38(54)46-27(5)43(57)53-21-10-13-35(53)45(59)51-19-8-11-33(51)39(55)49-36/h14-18,24,26-27,31,33-36H,7-13,19-23H2,1-6H3,(H,46,54)(H,47,56)(H,49,55)/t26-,27-,31-,33-,34-,35-,36-/m0/s1
InChI Key CWNDJFUYFUFZRU-OMHSDYLGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H58N8O9
Molecular Weight 855.00 g/mol
Exact Mass 854.43267546 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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NSC731637
NSC-731637

2D Structure

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2D Structure of Myriastramide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 - 0.8580 85.80%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6216 62.16%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8445 84.45%
OATP1B3 inhibitior + 0.9178 91.78%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9866 98.66%
P-glycoprotein inhibitior + 0.7745 77.45%
P-glycoprotein substrate + 0.7872 78.72%
CYP3A4 substrate + 0.7133 71.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8672 86.72%
CYP3A4 inhibition + 0.8248 82.48%
CYP2C9 inhibition - 0.7798 77.98%
CYP2C19 inhibition - 0.7281 72.81%
CYP2D6 inhibition - 0.8405 84.05%
CYP1A2 inhibition - 0.7389 73.89%
CYP2C8 inhibition + 0.7674 76.74%
CYP inhibitory promiscuity - 0.5409 54.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5765 57.65%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.7825 78.25%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3925 39.25%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8809 88.09%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.4769 47.69%
Acute Oral Toxicity (c) III 0.6856 68.56%
Estrogen receptor binding + 0.8415 84.15%
Androgen receptor binding + 0.7659 76.59%
Thyroid receptor binding + 0.5992 59.92%
Glucocorticoid receptor binding + 0.6397 63.97%
Aromatase binding + 0.6523 65.23%
PPAR gamma + 0.7675 76.75%
Honey bee toxicity - 0.7092 70.92%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9902 99.02%

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 99.46% 98.95%
CHEMBL2243 O00519 Anandamide amidohydrolase 99.22% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.33% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.38% 94.00%
CHEMBL1801 P00747 Plasminogen 95.37% 92.44%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.50% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.06% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.63% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.07% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.65% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.90% 93.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.67% 99.18%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.32% 96.09%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 91.08% 93.65%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.26% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.20% 90.08%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 88.71% 96.69%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.60% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 87.55% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.44% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.04% 97.64%
CHEMBL4208 P20618 Proteasome component C5 85.61% 90.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.52% 92.68%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.73% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.33% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.58% 91.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.52% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.91% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.45% 99.15%
CHEMBL1937 Q92769 Histone deacetylase 2 82.12% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.52% 93.03%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.35% 96.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.32% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.11% 96.39%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.40% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.27% 91.11%

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 11158750
LOTUS LTS0269690
wikiData Q104971406