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[(1S,2R,3R,4S,5R,8R,9R,10R,13S,16S,17R)-11-ethyl-4-hydroxy-16-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-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 60d0214d-1bec-46f3-9ad2-772cf14a95dc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,8R,9R,10R,13S,16S,17R)-11-ethyl-4-hydroxy-16-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-en-13-yl]methyl 2-acetamidobenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H40N2O5/c1-4-33-15-30(16-38-29(36)20-7-5-6-8-23(20)32-17(2)34)12-11-25(37-3)31-22-13-18-9-10-19(26(22)27(18)35)21(28(31)33)14-24(30)31/h5-10,18-19,21-22,24-28,35H,4,11-16H2,1-3H3,(H,32,34)/t18-,19+,21+,22+,24+,25-,26+,27-,28+,30-,31+/m0/s1
InChI Key HTDLFFNOROCNSG-HDBLZOCCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40N2O5
Molecular Weight 520.70 g/mol
Exact Mass 520.29372238 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.74
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4S,5R,8R,9R,10R,13S,16S,17R)-11-ethyl-4-hydroxy-16-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-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 + 0.7291 72.91%
Caco-2 - 0.8081 80.81%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6575 65.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8586 85.86%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.8872 88.72%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9638 96.38%
P-glycoprotein inhibitior + 0.7385 73.85%
P-glycoprotein substrate + 0.6531 65.31%
CYP3A4 substrate + 0.7203 72.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8157 81.57%
CYP3A4 inhibition - 0.6936 69.36%
CYP2C9 inhibition - 0.7452 74.52%
CYP2C19 inhibition - 0.7613 76.13%
CYP2D6 inhibition - 0.8601 86.01%
CYP1A2 inhibition - 0.9066 90.66%
CYP2C8 inhibition + 0.8217 82.17%
CYP inhibitory promiscuity - 0.7469 74.69%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6545 65.45%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9720 97.20%
Skin irritation - 0.7895 78.95%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8874 88.74%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6598 65.98%
skin sensitisation - 0.8825 88.25%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6304 63.04%
Acute Oral Toxicity (c) III 0.6203 62.03%
Estrogen receptor binding + 0.8290 82.90%
Androgen receptor binding + 0.7388 73.88%
Thyroid receptor binding + 0.5249 52.49%
Glucocorticoid receptor binding + 0.7316 73.16%
Aromatase binding + 0.6760 67.60%
PPAR gamma + 0.6465 64.65%
Honey bee toxicity - 0.7622 76.22%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9738 97.38%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.17% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.05% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.71% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.72% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.32% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 89.29% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 89.28% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.63% 97.14%
CHEMBL256 P0DMS8 Adenosine A3 receptor 87.83% 95.93%
CHEMBL2535 P11166 Glucose transporter 86.99% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.95% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.70% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.57% 82.69%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.42% 92.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.79% 86.33%
CHEMBL5028 O14672 ADAM10 84.50% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.47% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.85% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.79% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.66% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.48% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.41% 89.62%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.24% 85.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.04% 95.89%

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 101677520
LOTUS LTS0119919
wikiData Q105033376