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(4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

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 57c624cf-eabd-4974-8b70-7bf2162a29c7
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES (Canonical) CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)CO)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
SMILES (Isomeric) C[C@@H]1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](CC(=C1)CO)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
InChI InChI=1S/C36H45BrN4O7/c1-20-14-22(3)48-32(44)18-30(25-10-12-26(43)13-11-25)40-35(46)31(17-28-27-8-6-7-9-29(27)39-33(28)37)41(5)36(47)23(4)38-34(45)21(2)16-24(15-20)19-42/h6-13,15,20-23,30-31,39,42-43H,14,16-19H2,1-5H3,(H,38,45)(H,40,46)/t20-,21+,22+,23+,30-,31-/m1/s1
InChI Key NNVOUTYROAINIX-FVVNYZFTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H45BrN4O7
Molecular Weight 725.70 g/mol
Exact Mass 724.24716 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.67
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9888 98.88%
Caco-2 - 0.8436 84.36%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3847 38.47%
OATP2B1 inhibitior + 0.5714 57.14%
OATP1B1 inhibitior - 0.3176 31.76%
OATP1B3 inhibitior + 0.9240 92.40%
MATE1 inhibitior - 0.8035 80.35%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9907 99.07%
P-glycoprotein inhibitior + 0.7961 79.61%
P-glycoprotein substrate + 0.7224 72.24%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 0.8057 80.57%
CYP2D6 substrate - 0.8274 82.74%
CYP3A4 inhibition - 0.6096 60.96%
CYP2C9 inhibition - 0.6383 63.83%
CYP2C19 inhibition - 0.6397 63.97%
CYP2D6 inhibition - 0.8783 87.83%
CYP1A2 inhibition - 0.7389 73.89%
CYP2C8 inhibition + 0.7759 77.59%
CYP inhibitory promiscuity + 0.5137 51.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7610 76.10%
Carcinogenicity (trinary) Non-required 0.4627 46.27%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9380 93.80%
Skin irritation - 0.7791 77.91%
Skin corrosion - 0.9293 92.93%
Ames mutagenesis + 0.6618 66.18%
Human Ether-a-go-go-Related Gene inhibition + 0.6511 65.11%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5585 55.85%
skin sensitisation - 0.8591 85.91%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8014 80.14%
Acute Oral Toxicity (c) III 0.5560 55.60%
Estrogen receptor binding + 0.8070 80.70%
Androgen receptor binding + 0.7772 77.72%
Thyroid receptor binding + 0.6155 61.55%
Glucocorticoid receptor binding + 0.7906 79.06%
Aromatase binding + 0.5895 58.95%
PPAR gamma + 0.7825 78.25%
Honey bee toxicity - 0.7367 73.67%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9880 98.80%

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 98.63% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.58% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.53% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.45% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.55% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.55% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 95.13% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.61% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.41% 96.09%
CHEMBL206 P03372 Estrogen receptor alpha 94.05% 97.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.59% 88.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.18% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.94% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 90.54% 97.79%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.85% 89.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.81% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 85.81% 98.59%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.00% 93.99%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.93% 97.25%
CHEMBL325 Q13547 Histone deacetylase 1 84.46% 95.92%
CHEMBL217 P14416 Dopamine D2 receptor 84.45% 95.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.19% 93.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.53% 89.44%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.41% 99.17%
CHEMBL4208 P20618 Proteasome component C5 82.20% 90.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.86% 98.46%
CHEMBL2535 P11166 Glucose transporter 81.77% 98.75%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.43% 96.39%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.37% 95.89%

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 163057537
LOTUS LTS0200142
wikiData Q105182334