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Septentrionine

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 961fb41a-0dfd-4843-9a41-9b6efa5e2489
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)OC
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)OC
InChI InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/t22-,23-,25+,26+,29-,30+,31-,32+,34?,35+,36-,37+,38-/m1/s1
InChI Key PXDSODACKDGKHO-MOEGOFPBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H54N2O11
Molecular Weight 714.80 g/mol
Exact Mass 714.37276054 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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70553-63-8
C08706
[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
SureCN8209848
CHEBI:9114
SCHEMBL8209848
DTXSID60331620
Q27108276

2D Structure

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2D Structure of Septentrionine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6857 68.57%
Caco-2 - 0.8364 83.64%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5134 51.34%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior + 0.8502 85.02%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.8046 80.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9840 98.40%
P-glycoprotein inhibitior + 0.7870 78.70%
P-glycoprotein substrate + 0.7401 74.01%
CYP3A4 substrate + 0.7378 73.78%
CYP2C9 substrate - 0.5965 59.65%
CYP2D6 substrate - 0.7992 79.92%
CYP3A4 inhibition - 0.7411 74.11%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.8741 87.41%
CYP2D6 inhibition - 0.8513 85.13%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.8691 86.91%
CYP inhibitory promiscuity - 0.8756 87.56%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6547 65.47%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9192 91.92%
Skin irritation - 0.7886 78.86%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.6640 66.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7939 79.39%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6098 60.98%
skin sensitisation - 0.8872 88.72%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6371 63.71%
Acute Oral Toxicity (c) III 0.5766 57.66%
Estrogen receptor binding + 0.8249 82.49%
Androgen receptor binding + 0.7666 76.66%
Thyroid receptor binding + 0.5567 55.67%
Glucocorticoid receptor binding + 0.7454 74.54%
Aromatase binding + 0.7164 71.64%
PPAR gamma + 0.7257 72.57%
Honey bee toxicity - 0.7342 73.42%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8346 83.46%

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 99.15% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.46% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 96.23% 83.82%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 96.20% 92.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.06% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.64% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.88% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 91.67% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.48% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.53% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.31% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.00% 97.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.85% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.37% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.69% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.05% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.92% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.71% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.36% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.03% 89.62%
CHEMBL220 P22303 Acetylcholinesterase 83.00% 94.45%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.85% 88.42%
CHEMBL2321614 Q9NPC2 Potassium channel subfamily K member 9 81.08% 80.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.80% 99.17%
CHEMBL2581 P07339 Cathepsin D 80.04% 98.95%

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 barbatum
Aconitum septentrionale

Cross-Links

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PubChem 441754
LOTUS LTS0092891
wikiData Q27108276