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[5,17-Dihydroxy-6,19,21-trimethoxy-16-(methoxymethyl)-9,9,14-trimethyl-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 d969a910-ca53-43b8-890c-8388aa677ff0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [5,17-dihydroxy-6,19,21-trimethoxy-16-(methoxymethyl)-9,9,14-trimethyl-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosan-4-yl] benzoate
SMILES (Canonical) CC1(OC2C(C3(CC4C(C3OC(=O)C5=CC=CC=C5)C2(O1)C6C(C7C48C6N(CC7(C(CC8OC)O)COC)C)OC)O)OC)C
SMILES (Isomeric) CC1(OC2C(C3(CC4C(C3OC(=O)C5=CC=CC=C5)C2(O1)C6C(C7C48C6N(CC7(C(CC8OC)O)COC)C)OC)O)OC)C
InChI InChI=1S/C34H47NO10/c1-30(2)44-28-27(42-7)32(38)14-18-21(26(32)43-29(37)17-11-9-8-10-12-17)34(28,45-30)22-23(41-6)24-31(16-39-4)15-35(3)25(22)33(18,24)20(40-5)13-19(31)36/h8-12,18-28,36,38H,13-16H2,1-7H3
InChI Key HLZUMODLFQVTDO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H47NO10
Molecular Weight 629.70 g/mol
Exact Mass 629.31999670 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.49
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5,17-Dihydroxy-6,19,21-trimethoxy-16-(methoxymethyl)-9,9,14-trimethyl-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 + 0.8400 84.00%
Caco-2 - 0.7854 78.54%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.6309 63.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8865 88.65%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8989 89.89%
P-glycoprotein inhibitior + 0.6449 64.49%
P-glycoprotein substrate + 0.6879 68.79%
CYP3A4 substrate + 0.7301 73.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7507 75.07%
CYP3A4 inhibition - 0.8050 80.50%
CYP2C9 inhibition - 0.9201 92.01%
CYP2C19 inhibition - 0.8652 86.52%
CYP2D6 inhibition - 0.8887 88.87%
CYP1A2 inhibition - 0.9070 90.70%
CYP2C8 inhibition + 0.7653 76.53%
CYP inhibitory promiscuity - 0.9625 96.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5253 52.53%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.8096 80.96%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4036 40.36%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.7301 73.01%
skin sensitisation - 0.8583 85.83%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8734 87.34%
Acute Oral Toxicity (c) I 0.4365 43.65%
Estrogen receptor binding + 0.7921 79.21%
Androgen receptor binding + 0.7031 70.31%
Thyroid receptor binding + 0.6224 62.24%
Glucocorticoid receptor binding - 0.6272 62.72%
Aromatase binding + 0.7506 75.06%
PPAR gamma + 0.7599 75.99%
Honey bee toxicity - 0.7404 74.04%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.8587 85.87%

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 99.49% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.97% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.60% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.04% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.30% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 91.48% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 90.77% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.67% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.50% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.34% 94.00%
CHEMBL4208 P20618 Proteasome component C5 88.31% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.03% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.19% 96.00%
CHEMBL5028 O14672 ADAM10 85.06% 97.50%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 83.93% 85.83%
CHEMBL3891 P07384 Calpain 1 83.87% 93.04%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.81% 94.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.80% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.69% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.64% 95.89%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 81.86% 87.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.71% 94.62%
CHEMBL1951 P21397 Monoamine oxidase A 81.17% 91.49%

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 162910302
LOTUS LTS0056258
wikiData Q105030417