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Pingpeimine B

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 cf271445-d1dc-493a-a583-dc527c1d3da0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
IUPAC Name 6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-1,10,12,14,17,20-hexol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H45NO6/c1-14-4-5-22-25(3,32)23-19(13-28(22)12-14)26(33)10-18-16(27(26,34)11-21(23)31)9-20(30)17-8-15(29)6-7-24(17,18)2/h14-23,29-34H,4-13H2,1-3H3
InChI Key HMUQUHYFVPYNMA-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H45NO6
Molecular Weight 479.60 g/mol
Exact Mass 479.32468816 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 0

Synonyms

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82851-52-3

2D Structure

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2D Structure of Pingpeimine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6340 63.40%
Caco-2 - 0.7511 75.11%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.6818 68.18%
OATP2B1 inhibitior - 0.5809 58.09%
OATP1B1 inhibitior + 0.9132 91.32%
OATP1B3 inhibitior + 0.9469 94.69%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7994 79.94%
P-glycoprotein inhibitior - 0.7326 73.26%
P-glycoprotein substrate + 0.5928 59.28%
CYP3A4 substrate + 0.7058 70.58%
CYP2C9 substrate - 0.8125 81.25%
CYP2D6 substrate + 0.4468 44.68%
CYP3A4 inhibition - 0.9520 95.20%
CYP2C9 inhibition - 0.8995 89.95%
CYP2C19 inhibition - 0.9091 90.91%
CYP2D6 inhibition - 0.9132 91.32%
CYP1A2 inhibition - 0.9390 93.90%
CYP2C8 inhibition - 0.7555 75.55%
CYP inhibitory promiscuity - 0.9930 99.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5625 56.25%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9195 91.95%
Skin irritation - 0.7342 73.42%
Skin corrosion - 0.9067 90.67%
Ames mutagenesis - 0.6615 66.15%
Human Ether-a-go-go-Related Gene inhibition - 0.4392 43.92%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.6310 63.10%
skin sensitisation - 0.8460 84.60%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.6146 61.46%
Acute Oral Toxicity (c) III 0.5358 53.58%
Estrogen receptor binding + 0.6980 69.80%
Androgen receptor binding + 0.7239 72.39%
Thyroid receptor binding + 0.5596 55.96%
Glucocorticoid receptor binding + 0.6727 67.27%
Aromatase binding + 0.7152 71.52%
PPAR gamma + 0.6192 61.92%
Honey bee toxicity - 0.7711 77.11%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.7438 74.38%

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 96.49% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.24% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 95.23% 89.05%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.78% 95.58%
CHEMBL238 Q01959 Dopamine transporter 93.63% 95.88%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.63% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.25% 85.14%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 91.14% 91.83%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 90.36% 94.78%
CHEMBL1871 P10275 Androgen Receptor 89.97% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.49% 100.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 88.88% 91.79%
CHEMBL237 P41145 Kappa opioid receptor 88.36% 98.10%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.26% 92.86%
CHEMBL4040 P28482 MAP kinase ERK2 88.25% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.24% 97.09%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 86.95% 96.03%
CHEMBL4072 P07858 Cathepsin B 86.79% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.52% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.27% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.69% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.65% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.50% 95.50%
CHEMBL1914 P06276 Butyrylcholinesterase 84.00% 95.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 83.95% 92.50%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 83.46% 88.81%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 82.16% 87.16%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.55% 94.45%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.45% 99.17%
CHEMBL3045 P05771 Protein kinase C beta 81.40% 97.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.25% 90.71%
CHEMBL204 P00734 Thrombin 81.18% 96.01%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.96% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.39% 96.77%
CHEMBL299 P17252 Protein kinase C alpha 80.35% 98.03%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.18% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.10% 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.
There are no matching plants.

Cross-Links

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PubChem 5320602
NPASS NPC291273