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[(5S,6E,8E,10Z,13R,14R,15R,16E)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2S)-2-(4-methylpentanoylamino)propanoate

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 0ad2cc19-84da-42c9-89dd-f46f19ecb89d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(5S,6E,8E,10Z,13R,14R,15R,16E)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2S)-2-(4-methylpentanoylamino)propanoate
SMILES (Canonical) CC1C(CC=CC=CC=CC(CC(=O)NC2=CC(=CC(=C2)CCC=C(C1O)C)O)OC)OC(=O)C(C)NC(=O)CCC(C)C
SMILES (Isomeric) C[C@H]1[C@@H](C/C=C\C=C\C=C\[C@H](CC(=O)NC2=CC(=CC(=C2)CC/C=C(/[C@@H]1O)\C)O)OC)OC(=O)[C@H](C)NC(=O)CCC(C)C
InChI InChI=1S/C35H50N2O7/c1-23(2)17-18-32(39)36-26(5)35(42)44-31-16-11-9-7-8-10-15-30(43-6)22-33(40)37-28-19-27(20-29(38)21-28)14-12-13-24(3)34(41)25(31)4/h7-11,13,15,19-21,23,25-26,30-31,34,38,41H,12,14,16-18,22H2,1-6H3,(H,36,39)(H,37,40)/b8-7+,11-9-,15-10+,24-13+/t25-,26-,30+,31+,34-/m0/s1
InChI Key JJBUXIPSVLPJSA-RHMGKRJBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H50N2O7
Molecular Weight 610.80 g/mol
Exact Mass 610.36180194 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.54
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(5S,6E,8E,10Z,13R,14R,15R,16E)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] (2S)-2-(4-methylpentanoylamino)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9116 91.16%
Caco-2 - 0.7900 79.00%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6352 63.52%
OATP2B1 inhibitior + 0.5789 57.89%
OATP1B1 inhibitior + 0.8288 82.88%
OATP1B3 inhibitior + 0.9138 91.38%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9448 94.48%
P-glycoprotein inhibitior + 0.8322 83.22%
P-glycoprotein substrate + 0.7829 78.29%
CYP3A4 substrate + 0.7293 72.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8513 85.13%
CYP3A4 inhibition - 0.7373 73.73%
CYP2C9 inhibition - 0.7449 74.49%
CYP2C19 inhibition - 0.7444 74.44%
CYP2D6 inhibition - 0.9214 92.14%
CYP1A2 inhibition - 0.8290 82.90%
CYP2C8 inhibition + 0.6871 68.71%
CYP inhibitory promiscuity - 0.7751 77.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9011 90.11%
Carcinogenicity (trinary) Non-required 0.6194 61.94%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9390 93.90%
Skin irritation - 0.7892 78.92%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7040 70.40%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5997 59.97%
skin sensitisation - 0.8749 87.49%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8146 81.46%
Acute Oral Toxicity (c) III 0.6214 62.14%
Estrogen receptor binding + 0.7789 77.89%
Androgen receptor binding + 0.7314 73.14%
Thyroid receptor binding + 0.5640 56.40%
Glucocorticoid receptor binding + 0.7633 76.33%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7415 74.15%
Honey bee toxicity - 0.6816 68.16%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8544 85.44%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.73% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.43% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 99.33% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.21% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.86% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.71% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.19% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.14% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.21% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.21% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.96% 99.17%
CHEMBL2535 P11166 Glucose transporter 89.90% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.62% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.29% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.57% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 84.44% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.37% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.35% 93.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.06% 85.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.15% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.84% 91.07%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.68% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.11% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139588952
LOTUS LTS0244463
wikiData Q105129538