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(3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone

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 7b2df39a-2da7-45d9-96fc-68e688d1da2c
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H58N8O7/c1-9-23(8)33-38(53)45-32(22(6)7)37(52)44-31(21(4)5)36(51)43-28(17-24-18-40-26-13-11-10-12-25(24)26)34(49)39-15-14-29(47)41-19-30(48)42-27(16-20(2)3)35(50)46-33/h10-13,18,20-23,27-28,31-33,40H,9,14-17,19H2,1-8H3,(H,39,49)(H,41,47)(H,42,48)(H,43,51)(H,44,52)(H,45,53)(H,46,50)/t23-,27+,28+,31+,32-,33+/m0/s1
InChI Key SOJGRXXKOSJGJN-DSIZKETASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H58N8O7
Molecular Weight 738.90 g/mol
Exact Mass 738.44284622 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.17
H-Bond Acceptor 7
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9690 96.90%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5954 59.54%
OATP2B1 inhibitior + 0.5663 56.63%
OATP1B1 inhibitior + 0.8769 87.69%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.7668 76.68%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9640 96.40%
P-glycoprotein inhibitior + 0.7830 78.30%
P-glycoprotein substrate + 0.7902 79.02%
CYP3A4 substrate + 0.6618 66.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8112 81.12%
CYP3A4 inhibition - 0.9315 93.15%
CYP2C9 inhibition - 0.7679 76.79%
CYP2C19 inhibition - 0.7885 78.85%
CYP2D6 inhibition - 0.9212 92.12%
CYP1A2 inhibition - 0.8075 80.75%
CYP2C8 inhibition - 0.6010 60.10%
CYP inhibitory promiscuity - 0.7724 77.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6834 68.34%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9230 92.30%
Skin irritation - 0.7940 79.40%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7587 75.87%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8905 89.05%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6507 65.07%
Acute Oral Toxicity (c) III 0.6126 61.26%
Estrogen receptor binding + 0.7744 77.44%
Androgen receptor binding + 0.5929 59.29%
Thyroid receptor binding + 0.6116 61.16%
Glucocorticoid receptor binding + 0.6282 62.82%
Aromatase binding + 0.6456 64.56%
PPAR gamma + 0.7731 77.31%
Honey bee toxicity - 0.7298 72.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7751 77.51%

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 99.33% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.99% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 98.58% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.48% 88.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.70% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.03% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 95.37% 98.59%
CHEMBL4040 P28482 MAP kinase ERK2 95.24% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.98% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.43% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.43% 95.56%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 93.39% 99.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.17% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.22% 97.64%
CHEMBL1949 P62937 Cyclophilin A 91.15% 98.57%
CHEMBL228 P31645 Serotonin transporter 91.12% 95.51%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.24% 96.31%
CHEMBL2996 Q05655 Protein kinase C delta 90.05% 97.79%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 88.98% 90.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.93% 83.10%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 87.64% 96.69%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.58% 96.39%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.06% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 85.18% 92.97%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.76% 92.67%
CHEMBL2535 P11166 Glucose transporter 84.33% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.12% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.47% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.32% 95.56%

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 146682314
LOTUS LTS0273560
wikiData Q105256966