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Neofipiperzine C

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 64d02d1e-87f8-4eb7-bc22-f612d815b8e8
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name (1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10-(3-methylbut-2-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
SMILES (Canonical) CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1C(N4C(=O)C5CCCN5C(=O)C4(C3O)O)CC(C)(C)O)C
SMILES (Isomeric) CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)CC(C)(C)O)C
InChI InChI=1S/C27H35N3O6/c1-15(2)10-12-28-19-13-16(36-5)8-9-17(19)21-22(28)20(14-26(3,4)34)30-24(32)18-7-6-11-29(18)25(33)27(30,35)23(21)31/h8-10,13,18,20,23,31,34-35H,6-7,11-12,14H2,1-5H3/t18-,20-,23-,27+/m0/s1
InChI Key PHYQSJPYTFUFQL-LRAXRWESSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H35N3O6
Molecular Weight 497.60 g/mol
Exact Mass 497.25258584 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.39
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Neofipiperzine C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8859 88.59%
Caco-2 - 0.6235 62.35%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6988 69.88%
OATP2B1 inhibitior - 0.5651 56.51%
OATP1B1 inhibitior + 0.8605 86.05%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9171 91.71%
P-glycoprotein inhibitior + 0.6707 67.07%
P-glycoprotein substrate + 0.7065 70.65%
CYP3A4 substrate + 0.7054 70.54%
CYP2C9 substrate - 0.8005 80.05%
CYP2D6 substrate - 0.8148 81.48%
CYP3A4 inhibition - 0.8637 86.37%
CYP2C9 inhibition - 0.8601 86.01%
CYP2C19 inhibition - 0.7807 78.07%
CYP2D6 inhibition - 0.9072 90.72%
CYP1A2 inhibition - 0.8592 85.92%
CYP2C8 inhibition + 0.5918 59.18%
CYP inhibitory promiscuity - 0.8493 84.93%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5271 52.71%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9463 94.63%
Skin irritation - 0.7645 76.45%
Skin corrosion - 0.9322 93.22%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7731 77.31%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5001 50.01%
skin sensitisation - 0.8813 88.13%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6886 68.86%
Acute Oral Toxicity (c) III 0.6505 65.05%
Estrogen receptor binding + 0.7269 72.69%
Androgen receptor binding + 0.7582 75.82%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7668 76.68%
Aromatase binding + 0.7835 78.35%
PPAR gamma + 0.6361 63.61%
Honey bee toxicity - 0.7295 72.95%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9420 94.20%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.28% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.85% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.66% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 96.64% 97.05%
CHEMBL284 P27487 Dipeptidyl peptidase IV 94.81% 95.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.45% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.38% 86.33%
CHEMBL1871 P10275 Androgen Receptor 92.65% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.40% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.56% 96.09%
CHEMBL4208 P20618 Proteasome component C5 90.83% 90.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.35% 93.40%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 90.30% 90.24%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.81% 91.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.88% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.48% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.11% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.07% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.30% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.17% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.23% 91.07%
CHEMBL204 P00734 Thrombin 83.95% 96.01%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 83.17% 92.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.27% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.96% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.18% 90.17%
CHEMBL2535 P11166 Glucose transporter 80.71% 98.75%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.56% 91.43%

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.
There are no matching plants.

Cross-Links

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PubChem 139583978
LOTUS LTS0149445
wikiData Q75070106