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[(1S,2R,3R,4S,5S,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-4,8,9,16-tetrahydroxy-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-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 d6789993-d026-448e-b83c-96e3085a6764
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5S,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-4,8,9,16-tetrahydroxy-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)COC(=O)C7=CC=CC=C7NC(=O)C
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC(=O)C7=CC=CC=C7NC(=O)C
InChI InChI=1S/C32H44N2O9/c1-5-34-14-29(15-43-27(38)17-8-6-7-9-20(17)33-16(2)35)11-10-22(36)31-19-12-18-21(41-3)13-30(39,23(19)24(18)37)32(40,28(31)34)26(42-4)25(29)31/h6-9,18-19,21-26,28,36-37,39-40H,5,10-15H2,1-4H3,(H,33,35)/t18-,19-,21+,22+,23-,24+,25-,26+,28+,29+,30-,31+,32+/m1/s1
InChI Key QYHHXQRUHYQZFK-LLXZICJFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44N2O9
Molecular Weight 600.70 g/mol
Exact Mass 600.30468099 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.79
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4S,5S,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-4,8,9,16-tetrahydroxy-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-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 - 0.7235 72.35%
Caco-2 - 0.8449 84.49%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5019 50.19%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8759 87.59%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.8846 88.46%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9641 96.41%
P-glycoprotein inhibitior + 0.6442 64.42%
P-glycoprotein substrate + 0.7775 77.75%
CYP3A4 substrate + 0.7378 73.78%
CYP2C9 substrate + 0.5900 59.00%
CYP2D6 substrate - 0.8008 80.08%
CYP3A4 inhibition - 0.8665 86.65%
CYP2C9 inhibition - 0.8381 83.81%
CYP2C19 inhibition - 0.8698 86.98%
CYP2D6 inhibition - 0.8818 88.18%
CYP1A2 inhibition - 0.8761 87.61%
CYP2C8 inhibition + 0.8069 80.69%
CYP inhibitory promiscuity - 0.9203 92.03%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6689 66.89%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9353 93.53%
Skin irritation - 0.7785 77.85%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6240 62.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8590 85.90%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6293 62.93%
skin sensitisation - 0.8756 87.56%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6188 61.88%
Acute Oral Toxicity (c) III 0.5905 59.05%
Estrogen receptor binding + 0.8280 82.80%
Androgen receptor binding + 0.7588 75.88%
Thyroid receptor binding + 0.5839 58.39%
Glucocorticoid receptor binding + 0.6263 62.63%
Aromatase binding + 0.7265 72.65%
PPAR gamma + 0.7285 72.85%
Honey bee toxicity - 0.7422 74.22%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8523 85.23%

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 99.19% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.28% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 94.95% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.15% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.01% 97.25%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 91.75% 92.67%
CHEMBL2581 P07339 Cathepsin D 89.54% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 89.32% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.31% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.31% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.01% 97.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.91% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 86.39% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.31% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.81% 99.23%
CHEMBL5028 O14672 ADAM10 85.06% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.83% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.64% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.48% 82.69%
CHEMBL2535 P11166 Glucose transporter 83.57% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.91% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.69% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.72% 96.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.69% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.01% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.66% 94.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.62% 89.62%

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.
Delphinium majus

Cross-Links

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PubChem 25210006
LOTUS LTS0125436
wikiData Q105230148