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SureCN4184478

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 3dbc556c-f99d-4dad-8777-828c0416c675
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILES (Canonical) CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=C(C=C7)OC)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC
SMILES (Isomeric) CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC
InChI InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24?,25+,26-,27?,28+,29-,30+,32+,33-,34+,35-/m1/s1
InChI Key MGTJNQWIXFSPLC-SUVSHELQSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C35H49NO12
Molecular Weight 675.80 g/mol
Exact Mass 675.32547600 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.66
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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SureCN4184478

2D Structure

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2D Structure of SureCN4184478

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7883 78.83%
Caco-2 - 0.8299 82.99%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.5509 55.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9270 92.70%
OATP1B3 inhibitior + 0.9435 94.35%
MATE1 inhibitior - 0.9620 96.20%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9131 91.31%
P-glycoprotein inhibitior + 0.7333 73.33%
P-glycoprotein substrate + 0.7420 74.20%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7152 71.52%
CYP3A4 inhibition - 0.8390 83.90%
CYP2C9 inhibition - 0.8927 89.27%
CYP2C19 inhibition - 0.8813 88.13%
CYP2D6 inhibition - 0.9098 90.98%
CYP1A2 inhibition - 0.8875 88.75%
CYP2C8 inhibition + 0.7476 74.76%
CYP inhibitory promiscuity - 0.9105 91.05%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5596 55.96%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9132 91.32%
Skin irritation - 0.7815 78.15%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7629 76.29%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8750 87.50%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9404 94.04%
Acute Oral Toxicity (c) I 0.6856 68.56%
Estrogen receptor binding + 0.7915 79.15%
Androgen receptor binding + 0.7137 71.37%
Thyroid receptor binding + 0.5401 54.01%
Glucocorticoid receptor binding - 0.6208 62.08%
Aromatase binding + 0.6796 67.96%
PPAR gamma + 0.7562 75.62%
Honey bee toxicity - 0.7737 77.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9061 90.61%

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 99.64% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.90% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 96.74% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.03% 86.33%
CHEMBL4208 P20618 Proteasome component C5 94.38% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 93.68% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.95% 94.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.75% 81.11%
CHEMBL2581 P07339 Cathepsin D 91.38% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.40% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.89% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.55% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 88.63% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.56% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.72% 99.23%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.97% 97.28%
CHEMBL2535 P11166 Glucose transporter 84.61% 98.75%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.17% 87.67%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.70% 96.77%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.68% 94.97%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.57% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.07% 91.11%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.32% 94.08%

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 carmichaelii
Aconitum jaluense
Aconitum japonicum
Aconitum japonicum subsp. subcuneatum
Aconitum kusnezoffii
Aconitum volubile var. pubescens

Cross-Links

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PubChem 118701203
NPASS NPC174515
LOTUS LTS0185274
wikiData Q104375911