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(14-Ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl) acetate

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 d89cbbd5-5d8b-44a3-9754-46fb84b27fa6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (14-ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl) acetate
SMILES (Canonical) CCN1CC2(CCC(C34C1C5(C(C23O)OC(=O)C)C6(CC(C7CC4C6C7OC)O)OCO5)OC)C
SMILES (Isomeric) CCN1CC2(CCC(C34C1C5(C(C23O)OC(=O)C)C6(CC(C7CC4C6C7OC)O)OCO5)OC)C
InChI InChI=1S/C26H39NO8/c1-6-27-11-22(3)8-7-17(31-4)24-15-9-14-16(29)10-23(18(15)19(14)32-5)25(20(24)27,34-12-33-23)21(26(22,24)30)35-13(2)28/h14-21,29-30H,6-12H2,1-5H3
InChI Key LSRXFDWJTLRMHG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H39NO8
Molecular Weight 493.60 g/mol
Exact Mass 493.26756720 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.70
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (14-Ethyl-6,20-dihydroxy-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6758 67.58%
Caco-2 - 0.6148 61.48%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.6235 62.35%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.8811 88.11%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5187 51.87%
P-glycoprotein inhibitior - 0.7548 75.48%
P-glycoprotein substrate + 0.6114 61.14%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7966 79.66%
CYP3A4 inhibition - 0.7615 76.15%
CYP2C9 inhibition - 0.9051 90.51%
CYP2C19 inhibition - 0.8954 89.54%
CYP2D6 inhibition - 0.9450 94.50%
CYP1A2 inhibition - 0.9444 94.44%
CYP2C8 inhibition + 0.6461 64.61%
CYP inhibitory promiscuity - 0.9327 93.27%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5261 52.61%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6489 64.89%
Human Ether-a-go-go-Related Gene inhibition + 0.7040 70.40%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5949 59.49%
skin sensitisation - 0.8709 87.09%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7556 75.56%
Acute Oral Toxicity (c) I 0.4745 47.45%
Estrogen receptor binding + 0.8097 80.97%
Androgen receptor binding + 0.7816 78.16%
Thyroid receptor binding + 0.6032 60.32%
Glucocorticoid receptor binding + 0.5762 57.62%
Aromatase binding + 0.7148 71.48%
PPAR gamma + 0.6540 65.40%
Honey bee toxicity - 0.6782 67.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.3886 38.86%

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 99.37% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.54% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.37% 97.25%
CHEMBL204 P00734 Thrombin 98.14% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.89% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.32% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 91.94% 97.28%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.58% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.14% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.26% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.67% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.62% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.33% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.11% 96.61%
CHEMBL2581 P07339 Cathepsin D 84.59% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.59% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.19% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.62% 89.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.15% 95.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.07% 94.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.92% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.55% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.39% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.64% 95.89%
CHEMBL1871 P10275 Androgen Receptor 81.49% 96.43%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.31% 82.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.84% 92.94%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.43% 82.38%
CHEMBL3820 P35557 Hexokinase type IV 80.20% 91.96%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.16% 97.50%

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 nordhagenii

Cross-Links

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PubChem 73043953
LOTUS LTS0180176
wikiData Q104888553