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N-[(2R)-1-[[(5R,6Z,8E,10E,13S,14S,15R,16Z)-15,22,24-trihydroxy-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]oxy]propan-2-yl]pentanamide

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 8415fcf4-675e-440d-8bb5-c4e1d014c7ae
Taxonomy Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name N-[(2R)-1-[[(5R,6Z,8E,10E,13S,14S,15R,16Z)-15,22,24-trihydroxy-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]oxy]propan-2-yl]pentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H50N2O7/c1-6-7-18-31(38)35-24(3)22-43-30-17-12-10-8-9-11-16-28(42-5)21-32(39)36-29-20-27(37)19-26(34(29)41)15-13-14-23(2)33(40)25(30)4/h8-12,14,16,19-20,24-25,28,30,33,37,40-41H,6-7,13,15,17-18,21-22H2,1-5H3,(H,35,38)(H,36,39)/b9-8+,12-10+,16-11-,23-14-/t24-,25-,28+,30+,33+/m1/s1
InChI Key DHEOGATWJBOYJG-HRCKROJQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50N2O7
Molecular Weight 598.80 g/mol
Exact Mass 598.36180194 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.47
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(2R)-1-[[(5R,6Z,8E,10E,13S,14S,15R,16Z)-15,22,24-trihydroxy-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]oxy]propan-2-yl]pentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9607 96.07%
Caco-2 - 0.8152 81.52%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8447 84.47%
OATP2B1 inhibitior - 0.7020 70.20%
OATP1B1 inhibitior + 0.8174 81.74%
OATP1B3 inhibitior + 0.9147 91.47%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8067 80.67%
BSEP inhibitior + 0.8757 87.57%
P-glycoprotein inhibitior + 0.7909 79.09%
P-glycoprotein substrate + 0.8040 80.40%
CYP3A4 substrate + 0.7256 72.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8388 83.88%
CYP3A4 inhibition + 0.5561 55.61%
CYP2C9 inhibition - 0.8266 82.66%
CYP2C19 inhibition - 0.7608 76.08%
CYP2D6 inhibition - 0.8839 88.39%
CYP1A2 inhibition - 0.7116 71.16%
CYP2C8 inhibition + 0.7304 73.04%
CYP inhibitory promiscuity - 0.9292 92.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6924 69.24%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9461 94.61%
Skin irritation - 0.7948 79.48%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6684 66.84%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5676 56.76%
skin sensitisation - 0.8631 86.31%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7122 71.22%
Acute Oral Toxicity (c) III 0.6559 65.59%
Estrogen receptor binding + 0.7817 78.17%
Androgen receptor binding + 0.7553 75.53%
Thyroid receptor binding + 0.5294 52.94%
Glucocorticoid receptor binding + 0.7721 77.21%
Aromatase binding + 0.5519 55.19%
PPAR gamma + 0.7086 70.86%
Honey bee toxicity - 0.7353 73.53%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9500 95.00%

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 99.70% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.54% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.04% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.30% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 97.11% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.57% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.31% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.36% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.69% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.33% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.01% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.13% 96.95%
CHEMBL217 P14416 Dopamine D2 receptor 89.97% 95.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.56% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.20% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 86.32% 98.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.03% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.30% 91.19%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 85.13% 94.05%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.12% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 84.09% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.29% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 82.82% 92.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.20% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.88% 100.00%
CHEMBL2535 P11166 Glucose transporter 81.79% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.75% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.63% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 80.60% 93.18%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.30% 85.00%

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 163194887
LOTUS LTS0184294
wikiData Q104979945