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Falaconitine

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 c3718bfa-3f49-4284-b2b9-d7d2f83f237f
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
IUPAC Name [(1S,2R,3S,4R,5S,6S,9R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] 3,4-dimethoxybenzoate
SMILES (Canonical) CCN1CC2(C(CC(C34C2C(C(C31)C5=CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC
SMILES (Isomeric) CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)C5=C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC
InChI InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/t19-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34+/m1/s1
InChI Key AWCSAXLOUNZFKK-TUCMIPCLSA-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 0.80
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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62926-57-2
[(1S,2R,3S,4R,5S,6S,9R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] 3,4-dimethoxybenzoate
CHEBI:4970
DTXSID10331615
C08683
Q27106599

2D Structure

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2D Structure of Falaconitine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9765 97.65%
Caco-2 - 0.7992 79.92%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5408 54.08%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.8923 89.23%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9720 97.20%
P-glycoprotein inhibitior + 0.7980 79.80%
P-glycoprotein substrate + 0.7830 78.30%
CYP3A4 substrate + 0.7023 70.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6894 68.94%
CYP3A4 inhibition - 0.8999 89.99%
CYP2C9 inhibition - 0.8716 87.16%
CYP2C19 inhibition - 0.8545 85.45%
CYP2D6 inhibition - 0.8141 81.41%
CYP1A2 inhibition - 0.8467 84.67%
CYP2C8 inhibition + 0.7727 77.27%
CYP inhibitory promiscuity - 0.8709 87.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5101 51.01%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9200 92.00%
Skin irritation - 0.7687 76.87%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6492 64.92%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5928 59.28%
skin sensitisation - 0.8348 83.48%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8993 89.93%
Acute Oral Toxicity (c) III 0.4628 46.28%
Estrogen receptor binding + 0.7892 78.92%
Androgen receptor binding + 0.7129 71.29%
Thyroid receptor binding + 0.5488 54.88%
Glucocorticoid receptor binding + 0.6625 66.25%
Aromatase binding + 0.6781 67.81%
PPAR gamma + 0.7027 70.27%
Honey bee toxicity - 0.8024 80.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6415 64.15%
Fish aquatic toxicity + 0.9705 97.05%

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 99.54% 96.09%
CHEMBL4208 P20618 Proteasome component C5 94.93% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.89% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.81% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.24% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.49% 97.28%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.08% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.99% 94.00%
CHEMBL2535 P11166 Glucose transporter 87.73% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.64% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.62% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.11% 90.24%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 84.29% 87.16%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.29% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.80% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.26% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.08% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.05% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.84% 96.90%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.72% 94.42%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.10% 92.62%

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.
Ruta graveolens
Zanthoxylum armatum

Cross-Links

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PubChem 441732
NPASS NPC296663