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[(1S,2R,3R,4S,5S,6R,7R,8S,9S,10S,13S,16S,17R,18S)-11-formyl-7,9-dihydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate

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 a45e6c49-4166-40f4-887e-beab707e0cec
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5S,6R,7R,8S,9S,10S,13S,16S,17R,18S)-11-formyl-7,9-dihydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
SMILES (Canonical) COC1CCC2(CN(C3C14C2C(C3(C5(C6C4CC(C6OC)C(C5O)OC)OC)O)OC)C=O)COC(=O)C7=CC=CC=C7N
SMILES (Isomeric) CO[C@H]1CC[C@]2(CN([C@H]3[C@]14[C@@H]2[C@@H]([C@@]3([C@@]5([C@@H]6[C@H]4C[C@@H]([C@@H]6OC)[C@H]([C@H]5O)OC)OC)O)OC)C=O)COC(=O)C7=CC=CC=C7N
InChI InChI=1S/C32H44N2O10/c1-39-20-10-11-29(14-44-27(37)16-8-6-7-9-19(16)33)13-34(15-35)28-30(20)18-12-17-22(40-2)21(18)32(43-5,25(36)23(17)41-3)31(28,38)26(42-4)24(29)30/h6-9,15,17-18,20-26,28,36,38H,10-14,33H2,1-5H3/t17-,18+,20-,21+,22-,23+,24+,25+,26-,28-,29-,30-,31+,32-/m0/s1
InChI Key RHJXMYLSXNUQGS-KEVGYJOWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44N2O10
Molecular Weight 616.70 g/mol
Exact Mass 616.29959560 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.48
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4S,5S,6R,7R,8S,9S,10S,13S,16S,17R,18S)-11-formyl-7,9-dihydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8836 88.36%
Caco-2 - 0.8142 81.42%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4303 43.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8657 86.57%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9841 98.41%
P-glycoprotein inhibitior + 0.6855 68.55%
P-glycoprotein substrate + 0.7350 73.50%
CYP3A4 substrate + 0.7265 72.65%
CYP2C9 substrate - 0.5860 58.60%
CYP2D6 substrate - 0.8078 80.78%
CYP3A4 inhibition - 0.8233 82.33%
CYP2C9 inhibition - 0.7990 79.90%
CYP2C19 inhibition - 0.7636 76.36%
CYP2D6 inhibition - 0.8682 86.82%
CYP1A2 inhibition - 0.8888 88.88%
CYP2C8 inhibition + 0.8003 80.03%
CYP inhibitory promiscuity - 0.7850 78.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6264 62.64%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9360 93.60%
Skin irritation - 0.7843 78.43%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3700 37.00%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5941 59.41%
skin sensitisation - 0.8808 88.08%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7474 74.74%
Acute Oral Toxicity (c) III 0.5741 57.41%
Estrogen receptor binding + 0.8364 83.64%
Androgen receptor binding + 0.7619 76.19%
Thyroid receptor binding + 0.5829 58.29%
Glucocorticoid receptor binding + 0.5785 57.85%
Aromatase binding + 0.7161 71.61%
PPAR gamma + 0.7822 78.22%
Honey bee toxicity - 0.7371 73.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8280 82.80%

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 99.36% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.92% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.58% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.71% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.84% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.82% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.15% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.72% 95.93%
CHEMBL5028 O14672 ADAM10 87.09% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.96% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.12% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.60% 91.19%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.60% 89.62%
CHEMBL4208 P20618 Proteasome component C5 84.58% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.58% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.61% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 82.51% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.51% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.47% 93.03%
CHEMBL3891 P07384 Calpain 1 80.50% 93.04%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.46% 93.00%

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.
Delphinium potaninii

Cross-Links

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PubChem 101998851
LOTUS LTS0041945
wikiData Q105236427