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Acetamide,10,14a,16a,17,18,19,20,20a,20b-decahydro-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-7H-naphth[2,1-h]oxacyclohexadecin-9-yl]-1-methyl-2-butenyl]-, [9R-[1E,3Z,5E,9R*(1R*,2E),10R*,11E,13E,14aR*,16aR*,17S*,19S*,20aS,20bR*)]-

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 e2e5a92f-9f7d-4993-b600-8b9e10dc19a9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Carbamic acids and derivatives > Carbamate esters
IUPAC Name [(1R,4E,6R,7R,10E,12Z,14E,16R,17R,19S,21S,22R)-7-[(E,4R)-4-acetamidopent-2-en-2-yl]-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-21-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H50N2O6/c1-22-10-9-11-33(40)44-34(25(4)19-26(5)38-27(6)39)24(3)13-12-23(2)18-28-14-15-30-31(36(28,7)17-16-22)20-29(42-8)21-32(30)43-35(37)41/h9-19,24,26,28-32,34H,20-21H2,1-8H3,(H2,37,41)(H,38,39)/b11-9+,13-12+,17-16+,22-10-,23-18?,25-19+/t24-,26-,28-,29+,30-,31-,32+,34-,36+/m1/s1
InChI Key MLNSAHTXSCMXCL-LBDGXWEBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50N2O6
Molecular Weight 606.80 g/mol
Exact Mass 606.36688732 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.28
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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NSC680075
NSC-680075
Acetamide,10,14a,16a,17,18,19,20,20a,20b-decahydro- 19-methoxy-3,10,13,20b-tetramethyl-7-oxo-7H- naphth[2,1-h]oxacyclohexadecin-9-yl]-1-methyl- 2-butenyl]-, [9R-[1E,3Z,5E,9R*(1R*,2E),10R*,11E,13E,14aR*,16aR*,17S*,19S*,20aS,20bR*)]-

2D Structure

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2D Structure of Acetamide,10,14a,16a,17,18,19,20,20a,20b-decahydro-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-7H-naphth[2,1-h]oxacyclohexadecin-9-yl]-1-methyl-2-butenyl]-, [9R-[1E,3Z,5E,9R*(1R*,2E),10R*,11E,13E,14aR*,16aR*,17S*,19S*,20aS,20bR*)]-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9811 98.11%
Caco-2 - 0.8037 80.37%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4585 45.85%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9608 96.08%
P-glycoprotein inhibitior + 0.8749 87.49%
P-glycoprotein substrate + 0.7832 78.32%
CYP3A4 substrate + 0.7259 72.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8869 88.69%
CYP3A4 inhibition - 0.6877 68.77%
CYP2C9 inhibition - 0.7681 76.81%
CYP2C19 inhibition - 0.7437 74.37%
CYP2D6 inhibition - 0.8768 87.68%
CYP1A2 inhibition - 0.7558 75.58%
CYP2C8 inhibition + 0.5657 56.57%
CYP inhibitory promiscuity - 0.6582 65.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8843 88.43%
Carcinogenicity (trinary) Non-required 0.4521 45.21%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9323 93.23%
Skin irritation - 0.7791 77.91%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis + 0.6146 61.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8547 85.47%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6093 60.93%
skin sensitisation - 0.8731 87.31%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6463 64.63%
Acute Oral Toxicity (c) III 0.4477 44.77%
Estrogen receptor binding + 0.7895 78.95%
Androgen receptor binding + 0.6803 68.03%
Thyroid receptor binding + 0.6946 69.46%
Glucocorticoid receptor binding + 0.8347 83.47%
Aromatase binding + 0.6111 61.11%
PPAR gamma + 0.7405 74.05%
Honey bee toxicity - 0.6029 60.29%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.28% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.89% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.89% 96.47%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.18% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.67% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 90.60% 91.19%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.46% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.03% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.66% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.88% 83.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.81% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.69% 89.50%
CHEMBL2996 Q05655 Protein kinase C delta 86.58% 97.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.33% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 85.29% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.89% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.41% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.07% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.87% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.74% 94.80%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.62% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.09% 95.71%

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 54603534
LOTUS LTS0182618
wikiData Q105166845