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Nuphacristine

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 18c2c179-cc94-4938-9829-9cbdfe44bd03
Taxonomy Organoheterocyclic compounds > Quinolizines
IUPAC Name 6-(furan-3-yl)-9-(hydroxymethyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizine-3-carbaldehyde
SMILES (Canonical) C1CC(N2C=C(CCC2C1CO)C=O)C3=COC=C3
SMILES (Isomeric) C1CC(N2C=C(CCC2C1CO)C=O)C3=COC=C3
InChI InChI=1S/C15H19NO3/c17-8-11-1-3-14-12(9-18)2-4-15(16(14)7-11)13-5-6-19-10-13/h5-8,10,12,14-15,18H,1-4,9H2
InChI Key MBJDYNFDJNNEHX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H19NO3
Molecular Weight 261.32 g/mol
Exact Mass 261.13649347 g/mol
Topological Polar Surface Area (TPSA) 53.70 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.27
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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119459-68-6
6-(3-Furyl)-9-(hydroxymethyl)-1,6,7,8,9,9a-hexahydro-2H-quinolizine-3-carbaldehyde
NSC625620
NSC 625620
DTXSID20922972
NSC-625620
6-(3-furyl)-9-(hydroxymethyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizine-3-carbaldehyde
6-(Furan-3-yl)-9-(hydroxymethyl)-1,6,7,8,9,9a-hexahydro-2H-quinolizine-3-carbaldehyde
2H-Quinolizine-3-carboxaldehyde, 6-(3-furanyl)-1,6,7,8,9,9a-hexahydro-9-(hydroxy methyl)-, {[6S-(6.alpha.,9.beta.,9a.beta.)]-}
2H-Quinolizine-3-carboxaldehyde,6,7,8,9,9a-hexahydro-9-(hydroxy methyl)-, [6S-(6.alpha.,9.beta.,9a.beta.)]-

2D Structure

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2D Structure of Nuphacristine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9952 99.52%
Caco-2 + 0.6514 65.14%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8232 82.32%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.7677 76.77%
OATP1B3 inhibitior + 0.9439 94.39%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.5868 58.68%
P-glycoprotein inhibitior - 0.9305 93.05%
P-glycoprotein substrate - 0.8106 81.06%
CYP3A4 substrate + 0.5127 51.27%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate + 0.3474 34.74%
CYP3A4 inhibition - 0.8205 82.05%
CYP2C9 inhibition - 0.6361 63.61%
CYP2C19 inhibition - 0.7298 72.98%
CYP2D6 inhibition - 0.8296 82.96%
CYP1A2 inhibition + 0.5745 57.45%
CYP2C8 inhibition - 0.7364 73.64%
CYP inhibitory promiscuity - 0.6341 63.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6715 67.15%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.8663 86.63%
Skin irritation - 0.7469 74.69%
Skin corrosion - 0.9113 91.13%
Ames mutagenesis - 0.6940 69.40%
Human Ether-a-go-go-Related Gene inhibition + 0.6897 68.97%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8238 82.38%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6056 60.56%
Acute Oral Toxicity (c) III 0.5644 56.44%
Estrogen receptor binding - 0.5082 50.82%
Androgen receptor binding - 0.5355 53.55%
Thyroid receptor binding - 0.6524 65.24%
Glucocorticoid receptor binding - 0.5123 51.23%
Aromatase binding + 0.5627 56.27%
PPAR gamma + 0.5806 58.06%
Honey bee toxicity - 0.9517 95.17%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8695 86.95%

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 95.70% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.12% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.69% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.30% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.89% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.03% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.73% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.39% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.30% 95.89%

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.
Nuphar lutea

Cross-Links

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PubChem 362093
LOTUS LTS0104983
wikiData Q82896794