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[(1S,2R,3R,4S,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-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 e439f7a4-e3b6-4f9e-86a1-eab455aa2100
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)OC)COC
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@](C31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC
InChI InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15?,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27+/m1/s1
InChI Key BQMFTYVYHRJVMQ-BXQVYPRDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H43NO8
Molecular Weight 509.60 g/mol
Exact Mass 509.29886733 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.84
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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[ethyl-dihydroxy-trimethoxy-(methoxymethyl)[?]yl] acetate

2D Structure

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2D Structure of [(1S,2R,3R,4S,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-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 - 0.4761 47.61%
Caco-2 - 0.6962 69.62%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4939 49.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8921 89.21%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7766 77.66%
P-glycoprotein inhibitior - 0.7058 70.58%
P-glycoprotein substrate + 0.6255 62.55%
CYP3A4 substrate + 0.7248 72.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7620 76.20%
CYP3A4 inhibition - 0.8167 81.67%
CYP2C9 inhibition - 0.9145 91.45%
CYP2C19 inhibition - 0.9204 92.04%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.9264 92.64%
CYP2C8 inhibition + 0.5883 58.83%
CYP inhibitory promiscuity - 0.9647 96.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5751 57.51%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.7590 75.90%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7211 72.11%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6638 66.38%
skin sensitisation - 0.8740 87.40%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7418 74.18%
Acute Oral Toxicity (c) I 0.3792 37.92%
Estrogen receptor binding + 0.8203 82.03%
Androgen receptor binding + 0.7293 72.93%
Thyroid receptor binding + 0.6207 62.07%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.7039 70.39%
PPAR gamma + 0.6966 69.66%
Honey bee toxicity - 0.6965 69.65%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity - 0.3939 39.39%

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 99.45% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.18% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.42% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.62% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.57% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 90.12% 91.19%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 89.21% 95.52%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.97% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.22% 97.21%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.17% 95.36%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.03% 96.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.59% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.74% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.57% 94.33%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.26% 95.58%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.66% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.29% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.16% 86.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.24% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.94% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.87% 92.94%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.64% 88.42%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.08% 93.03%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.52% 98.99%
CHEMBL5255 O00206 Toll-like receptor 4 80.31% 92.50%

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.
Aconitum sachalinense subsp. yezoense
Delphinium andersonii

Cross-Links

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PubChem 49767730
LOTUS LTS0209866
wikiData Q104397711