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[14-Ethyl-5,17-dihydroxy-6,19,21-trimethoxy-16-(methoxymethyl)-9,9-dimethyl-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosan-4-yl] 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 c7bd61f9-a64c-41de-9254-82a92505b236
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [14-ethyl-5,17-dihydroxy-6,19,21-trimethoxy-16-(methoxymethyl)-9,9-dimethyl-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosan-4-yl] benzoate
SMILES (Canonical) CCN1CC2(C(CC(C34C2C(C(C31)C56C7C4CC(C7OC(=O)C8=CC=CC=C8)(C(C5OC(O6)(C)C)OC)O)OC)OC)O)COC
SMILES (Isomeric) CCN1CC2(C(CC(C34C2C(C(C31)C56C7C4CC(C7OC(=O)C8=CC=CC=C8)(C(C5OC(O6)(C)C)OC)O)OC)OC)O)COC
InChI InChI=1S/C35H49NO10/c1-8-36-16-32(17-40-4)20(37)14-21(41-5)34-19-15-33(39)27(44-30(38)18-12-10-9-11-13-18)22(19)35(23(26(34)36)24(42-6)25(32)34)29(28(33)43-7)45-31(2,3)46-35/h9-13,19-29,37,39H,8,14-17H2,1-7H3
InChI Key WIXUBOBQSVCZPX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H49NO10
Molecular Weight 643.80 g/mol
Exact Mass 643.33564676 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.88
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [14-Ethyl-5,17-dihydroxy-6,19,21-trimethoxy-16-(methoxymethyl)-9,9-dimethyl-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosan-4-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9019 90.19%
Caco-2 - 0.7882 78.82%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.6356 63.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8907 89.07%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9392 93.92%
P-glycoprotein inhibitior + 0.6467 64.67%
P-glycoprotein substrate + 0.6715 67.15%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7507 75.07%
CYP3A4 inhibition - 0.7653 76.53%
CYP2C9 inhibition - 0.9090 90.90%
CYP2C19 inhibition - 0.8619 86.19%
CYP2D6 inhibition - 0.8935 89.35%
CYP1A2 inhibition - 0.9041 90.41%
CYP2C8 inhibition + 0.8196 81.96%
CYP inhibitory promiscuity - 0.9476 94.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5385 53.85%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.8081 80.81%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6670 66.70%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.7230 72.30%
skin sensitisation - 0.8580 85.80%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8958 89.58%
Acute Oral Toxicity (c) I 0.4773 47.73%
Estrogen receptor binding + 0.8082 80.82%
Androgen receptor binding + 0.7106 71.06%
Thyroid receptor binding + 0.6177 61.77%
Glucocorticoid receptor binding - 0.6290 62.90%
Aromatase binding + 0.7427 74.27%
PPAR gamma + 0.7617 76.17%
Honey bee toxicity - 0.7370 73.70%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.8924 89.24%

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 99.53% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.04% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.10% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 94.39% 90.17%
CHEMBL2581 P07339 Cathepsin D 93.11% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.06% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 92.86% 83.82%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.18% 94.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.74% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.94% 94.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.62% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.26% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.74% 96.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 85.39% 87.16%
CHEMBL261 P00915 Carbonic anhydrase I 84.67% 96.76%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.67% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.94% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.00% 95.56%
CHEMBL5028 O14672 ADAM10 82.41% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.21% 97.25%
CHEMBL4208 P20618 Proteasome component C5 81.56% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.38% 95.50%
CHEMBL3891 P07384 Calpain 1 80.71% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 80.61% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.32% 91.11%

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 variegatum

Cross-Links

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PubChem 162972687
LOTUS LTS0203317
wikiData Q105306597