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[(1R,2R,3S,5S,9S,10S,13S,17S)-11-ethyl-9-methoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-13-yl]methyl 2-acetamidobenzoate

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 40088146-f539-4a9e-9be9-0b618d1f3b19
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(1R,2R,3S,5S,9S,10S,13S,17S)-11-ethyl-9-methoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-13-yl]methyl 2-acetamidobenzoate
SMILES (Canonical) CCN1CC2(CCCC34C2CC(C31)(C5=CCC6CC4C5C6=O)OC)COC(=O)C7=CC=CC=C7NC(=O)C
SMILES (Isomeric) CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@]([C@H]31)(C5=CC[C@H]6C[C@@H]4[C@@H]5C6=O)OC)COC(=O)C7=CC=CC=C7NC(=O)C
InChI InChI=1S/C31H38N2O5/c1-4-33-16-29(17-38-27(36)20-8-5-6-9-23(20)32-18(2)34)12-7-13-30-22-14-19-10-11-21(25(22)26(19)35)31(37-3,28(30)33)15-24(29)30/h5-6,8-9,11,19,22,24-25,28H,4,7,10,12-17H2,1-3H3,(H,32,34)/t19-,22+,24+,25+,28-,29-,30+,31-/m0/s1
InChI Key RCEMJZRBCLKOMD-YGFAUBONSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H38N2O5
Molecular Weight 518.60 g/mol
Exact Mass 518.27807232 g/mol
Topological Polar Surface Area (TPSA) 84.90 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.23
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3S,5S,9S,10S,13S,17S)-11-ethyl-9-methoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-13-yl]methyl 2-acetamidobenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9331 93.31%
Caco-2 - 0.7850 78.50%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6841 68.41%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8784 87.84%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.6454 64.54%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9574 95.74%
P-glycoprotein inhibitior + 0.8726 87.26%
P-glycoprotein substrate + 0.6802 68.02%
CYP3A4 substrate + 0.7192 71.92%
CYP2C9 substrate - 0.7779 77.79%
CYP2D6 substrate - 0.8071 80.71%
CYP3A4 inhibition + 0.5403 54.03%
CYP2C9 inhibition - 0.7283 72.83%
CYP2C19 inhibition - 0.6546 65.46%
CYP2D6 inhibition - 0.8846 88.46%
CYP1A2 inhibition - 0.8276 82.76%
CYP2C8 inhibition + 0.8085 80.85%
CYP inhibitory promiscuity - 0.5288 52.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6065 60.65%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9564 95.64%
Skin irritation - 0.7849 78.49%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8837 88.37%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6257 62.57%
skin sensitisation - 0.8574 85.74%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6174 61.74%
Acute Oral Toxicity (c) III 0.6469 64.69%
Estrogen receptor binding + 0.8930 89.30%
Androgen receptor binding + 0.7878 78.78%
Thyroid receptor binding + 0.5956 59.56%
Glucocorticoid receptor binding + 0.8572 85.72%
Aromatase binding + 0.7535 75.35%
PPAR gamma + 0.6956 69.56%
Honey bee toxicity - 0.7821 78.21%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9769 97.69%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.05% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.44% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.16% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.36% 82.69%
CHEMBL2581 P07339 Cathepsin D 93.14% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.55% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.26% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.04% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.69% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.23% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.42% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.79% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.38% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.95% 91.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.34% 91.07%
CHEMBL5028 O14672 ADAM10 84.64% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.59% 96.67%
CHEMBL4208 P20618 Proteasome component C5 83.97% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.94% 91.19%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.18% 92.67%
CHEMBL221 P23219 Cyclooxygenase-1 81.91% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.60% 93.00%
CHEMBL2535 P11166 Glucose transporter 80.73% 98.75%

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.
Aconitum talassicum

Cross-Links

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PubChem 101677519
LOTUS LTS0163891
wikiData Q105233589