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[(5R,6E,8E,10E,13S,14S,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] (2R)-2-(2-methylpropanoylamino)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 788a9b9a-28c0-4808-9b62-8bb60bc8b7ec
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(5R,6E,8E,10E,13S,14S,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] (2R)-2-(2-methylpropanoylamino)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)C(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)C(C)C
InChI InChI=1S/C33H46N2O7/c1-21(2)32(39)34-24(5)33(40)42-29-16-11-9-7-8-10-15-28(41-6)20-30(37)35-26-17-25(18-27(36)19-26)14-12-13-22(3)31(38)23(29)4/h7-11,13,15,17-19,21,23-24,28-29,31,36,38H,12,14,16,20H2,1-6H3,(H,34,39)(H,35,37)/b8-7+,11-9+,15-10+,22-13+/t23-,24-,28+,29+,31+/m1/s1
InChI Key KPTPBSALIDLRFH-QNBXMCTGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46N2O7
Molecular Weight 582.70 g/mol
Exact Mass 582.33050181 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(5R,6E,8E,10E,13S,14S,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] (2R)-2-(2-methylpropanoylamino)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8809 88.09%
Caco-2 - 0.7639 76.39%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7049 70.49%
OATP2B1 inhibitior - 0.5643 56.43%
OATP1B1 inhibitior + 0.8532 85.32%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9126 91.26%
P-glycoprotein inhibitior + 0.8487 84.87%
P-glycoprotein substrate + 0.7341 73.41%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8513 85.13%
CYP3A4 inhibition - 0.8572 85.72%
CYP2C9 inhibition - 0.7700 77.00%
CYP2C19 inhibition - 0.7803 78.03%
CYP2D6 inhibition - 0.9250 92.50%
CYP1A2 inhibition - 0.8183 81.83%
CYP2C8 inhibition + 0.6863 68.63%
CYP inhibitory promiscuity - 0.8629 86.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9037 90.37%
Carcinogenicity (trinary) Non-required 0.6128 61.28%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9465 94.65%
Skin irritation - 0.7915 79.15%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8563 85.63%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8825 88.25%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6864 68.64%
Acute Oral Toxicity (c) III 0.6039 60.39%
Estrogen receptor binding + 0.7409 74.09%
Androgen receptor binding + 0.7757 77.57%
Thyroid receptor binding + 0.5830 58.30%
Glucocorticoid receptor binding + 0.7589 75.89%
Aromatase binding + 0.5245 52.45%
PPAR gamma + 0.7346 73.46%
Honey bee toxicity - 0.6876 68.76%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.7134 71.34%

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 99.65% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.50% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.35% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.62% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.57% 90.71%
CHEMBL230 P35354 Cyclooxygenase-2 93.34% 89.63%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.01% 99.15%
CHEMBL2535 P11166 Glucose transporter 89.72% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 89.47% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.91% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.70% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.96% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.17% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.31% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.40% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.87% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.85% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.54% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.28% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.70% 90.08%

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 163191069
LOTUS LTS0063429
wikiData Q105144378