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[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-2-methylbutanoyl]amino]benzoate

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 95086ce0-bb22-4587-bf32-1ca7be8bf65f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-2-methylbutanoyl]amino]benzoate
SMILES (Canonical) CCC(C)C(=O)NC1=CC=CC=C1C(=O)OCC23CCC(C45C2C(C(C4N(C3)CC)(C6(CC(C7CC5C6C7OC)OC)O)O)OC)OC
SMILES (Isomeric) CC[C@H](C)C(=O)NC1=CC=CC=C1C(=O)OC[C@@]23CC[C@@H]([C@@]45[C@@H]2[C@@H]([C@@]([C@H]4N(C3)CC)([C@]6(C[C@@H]([C@H]7C[C@@H]5[C@@H]6[C@H]7OC)OC)O)O)OC)OC
InChI InChI=1S/C37H54N2O9/c1-8-20(3)31(40)38-24-13-11-10-12-21(24)32(41)48-19-34-15-14-26(45-5)36-23-16-22-25(44-4)17-35(42,27(23)28(22)46-6)37(43,30(47-7)29(34)36)33(36)39(9-2)18-34/h10-13,20,22-23,25-30,33,42-43H,8-9,14-19H2,1-7H3,(H,38,40)/t20-,22+,23+,25-,26-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1
InChI Key UGBGCBBEWZXOQZ-DLXRNCRTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54N2O9
Molecular Weight 670.80 g/mol
Exact Mass 670.38293130 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2S)-2-methylbutanoyl]amino]benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5133 51.33%
Caco-2 - 0.8265 82.65%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5356 53.56%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8513 85.13%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.7846 78.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9810 98.10%
P-glycoprotein inhibitior + 0.7532 75.32%
P-glycoprotein substrate + 0.7862 78.62%
CYP3A4 substrate + 0.7292 72.92%
CYP2C9 substrate + 0.5928 59.28%
CYP2D6 substrate - 0.8044 80.44%
CYP3A4 inhibition - 0.7229 72.29%
CYP2C9 inhibition - 0.8411 84.11%
CYP2C19 inhibition - 0.8774 87.74%
CYP2D6 inhibition - 0.8714 87.14%
CYP1A2 inhibition - 0.8947 89.47%
CYP2C8 inhibition + 0.8231 82.31%
CYP inhibitory promiscuity - 0.9267 92.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6451 64.51%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9264 92.64%
Skin irritation - 0.7782 77.82%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6440 64.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8041 80.41%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6296 62.96%
skin sensitisation - 0.8820 88.20%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7525 75.25%
Acute Oral Toxicity (c) III 0.6005 60.05%
Estrogen receptor binding + 0.8022 80.22%
Androgen receptor binding + 0.7750 77.50%
Thyroid receptor binding + 0.5481 54.81%
Glucocorticoid receptor binding + 0.7331 73.31%
Aromatase binding + 0.7234 72.34%
PPAR gamma + 0.7155 71.55%
Honey bee toxicity - 0.7261 72.61%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9299 92.99%

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 99.58% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.74% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 96.42% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.55% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 92.67% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.56% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.28% 96.38%
CHEMBL2581 P07339 Cathepsin D 91.99% 98.95%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.66% 92.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.37% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.79% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.54% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 86.64% 91.19%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.58% 89.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.03% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.12% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.43% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.99% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.94% 96.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.81% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.76% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.63% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.62% 91.07%
CHEMBL5028 O14672 ADAM10 83.46% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.68% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.45% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.33% 94.00%

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 101947920
LOTUS LTS0065933
wikiData Q105272226