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Aestuaramide 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 ce679104-639c-4c62-b70b-ab0b51ab262d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (2S,8S,15S,18S,24S)-24-[(4-hydroxyphenyl)methyl]-8-(2-methylsulfanylethyl)-15-propan-2-yl-13,29-dithia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),11,14(31),27-tetraene-7,10,17,23,26-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H43N7O6S3/c1-19(2)28-33-39-25(18-51-33)29(44)36-22(12-15-49-3)34(47)42-14-5-7-27(42)32-38-24(17-50-32)30(45)37-23(16-20-8-10-21(43)11-9-20)35(48)41-13-4-6-26(41)31(46)40-28/h8-11,17-19,22-23,26-28,43H,4-7,12-16H2,1-3H3,(H,36,44)(H,37,45)(H,40,46)/t22-,23-,26-,27-,28-/m0/s1
InChI Key HASVRKZRWCGMOX-CINPPDSJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C35H43N7O6S3
Molecular Weight 754.00 g/mol
Exact Mass 753.24369564 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aestuaramide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8435 84.35%
Caco-2 - 0.8642 86.42%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5182 51.82%
OATP2B1 inhibitior + 0.5624 56.24%
OATP1B1 inhibitior + 0.8475 84.75%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9548 95.48%
P-glycoprotein inhibitior + 0.7903 79.03%
P-glycoprotein substrate + 0.8064 80.64%
CYP3A4 substrate + 0.6658 66.58%
CYP2C9 substrate - 0.7819 78.19%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.7455 74.55%
CYP2C9 inhibition - 0.8069 80.69%
CYP2C19 inhibition - 0.7249 72.49%
CYP2D6 inhibition - 0.8984 89.84%
CYP1A2 inhibition - 0.9213 92.13%
CYP2C8 inhibition + 0.7144 71.44%
CYP inhibitory promiscuity - 0.9180 91.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6578 65.78%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9272 92.72%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis - 0.6591 65.91%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6194 61.94%
skin sensitisation - 0.8670 86.70%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6219 62.19%
Acute Oral Toxicity (c) III 0.6685 66.85%
Estrogen receptor binding + 0.7925 79.25%
Androgen receptor binding + 0.7450 74.50%
Thyroid receptor binding + 0.5568 55.68%
Glucocorticoid receptor binding + 0.6030 60.30%
Aromatase binding + 0.6196 61.96%
PPAR gamma + 0.7065 70.65%
Honey bee toxicity - 0.8226 82.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9297 92.97%

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 99.75% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.79% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.28% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.88% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.20% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.08% 90.71%
CHEMBL1978 P11511 Cytochrome P450 19A1 93.37% 91.76%
CHEMBL1937 Q92769 Histone deacetylase 2 91.38% 94.75%
CHEMBL3524 P56524 Histone deacetylase 4 91.23% 92.97%
CHEMBL226 P30542 Adenosine A1 receptor 90.84% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.51% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.37% 88.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.16% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.03% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.94% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.55% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.74% 95.56%
CHEMBL3384 Q16512 Protein kinase N1 86.78% 80.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.86% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.10% 99.15%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.53% 98.05%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.29% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.50% 96.90%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.81% 99.18%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.14% 99.23%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.93% 96.69%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.28% 85.11%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.96% 85.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.27% 100.00%

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 146683668
LOTUS LTS0246454
wikiData Q104203099