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[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate

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 aaec463c-614b-4cdc-9334-9811c197e7ee
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H49NO10/c1-8-35-15-32(16-39-2)23(36)13-24(43-6)34-19-12-18-22(42-5)14-33(38,26(30(34)35)28(44-7)29(32)34)25(19)27(18)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-11,18-19,22-30,36,38H,8,12-16H2,1-7H3/t18-,19-,22+,23-,24+,25-,26+,27+,28+,29-,30-,32+,33-,34+/m1/s1
InChI Key YQJDNGKZSGEVPS-REOVHRQNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H49NO10
Molecular Weight 631.80 g/mol
Exact Mass 631.33564676 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9071 90.71%
Caco-2 - 0.7969 79.69%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.5243 52.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9050 90.50%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9389 93.89%
P-glycoprotein inhibitior + 0.7656 76.56%
P-glycoprotein substrate + 0.7908 79.08%
CYP3A4 substrate + 0.7168 71.68%
CYP2C9 substrate - 0.8137 81.37%
CYP2D6 substrate - 0.6566 65.66%
CYP3A4 inhibition - 0.7832 78.32%
CYP2C9 inhibition - 0.8743 87.43%
CYP2C19 inhibition - 0.8624 86.24%
CYP2D6 inhibition - 0.8499 84.99%
CYP1A2 inhibition - 0.8727 87.27%
CYP2C8 inhibition + 0.7414 74.14%
CYP inhibitory promiscuity - 0.8775 87.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5745 57.45%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9200 92.00%
Skin irritation - 0.7955 79.55%
Skin corrosion - 0.9463 94.63%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7681 76.81%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8666 86.66%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9009 90.09%
Acute Oral Toxicity (c) I 0.4536 45.36%
Estrogen receptor binding + 0.7980 79.80%
Androgen receptor binding + 0.7100 71.00%
Thyroid receptor binding + 0.5420 54.20%
Glucocorticoid receptor binding + 0.6229 62.29%
Aromatase binding + 0.7045 70.45%
PPAR gamma + 0.7031 70.31%
Honey bee toxicity - 0.7424 74.24%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5415 54.15%
Fish aquatic toxicity + 0.9121 91.21%

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 99.66% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.32% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.37% 86.33%
CHEMBL4208 P20618 Proteasome component C5 94.34% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.09% 85.14%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 92.26% 90.24%
CHEMBL2581 P07339 Cathepsin D 92.04% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.22% 95.89%
CHEMBL2535 P11166 Glucose transporter 89.04% 98.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.61% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.55% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 86.78% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.49% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.17% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.51% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.25% 96.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.82% 89.62%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.73% 85.83%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.30% 96.38%
CHEMBL1871 P10275 Androgen Receptor 82.11% 96.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.92% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.52% 97.21%
CHEMBL221 P23219 Cyclooxygenase-1 80.01% 90.17%

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.
There are no matching plants.

Cross-Links

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PubChem 101712969
LOTUS LTS0166969
wikiData Q104393781