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Ziebeimine

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 3ccb1863-cebd-4381-b4e1-c59b669c8bfa
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name (1R,6R,9S,10R,14S,15S,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol
SMILES (Canonical) CC1CCC2C(C3=C(CN2C1)C4CC5C(C4CC3)CC(C6C5(CCC(C6)O)C)O)C
SMILES (Isomeric) C[C@@H]1CC[C@H]2[C@@H](C3=C(CN2C1)[C@@H]4C[C@H]5[C@H]([C@@H]4CC3)C[C@H]([C@@H]6[C@@]5(CC[C@H](C6)O)C)O)C
InChI InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-26,29-30H,4-14H2,1-3H3/t15-,16-,17-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1
InChI Key OEJGVNMSFPGDPP-RHNKUPFDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H43NO2
Molecular Weight 413.60 g/mol
Exact Mass 413.329379614 g/mol
Topological Polar Surface Area (TPSA) 43.70 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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130320-51-3
5alpha,14alpha-Cevanine-13,17-dehydro-3alpha,6beta-diol
Cevane-3,6-diol, 13,17-didehydro-, (3alpha,5alpha,6beta,25alpha)-
DTXSID80156453
(1R,6R,9S,10R,14S,15S,17R,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-2(11)-ene-17,20-diol

2D Structure

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2D Structure of Ziebeimine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 + 0.5417 54.17%
Blood Brain Barrier + 0.7379 73.79%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.4816 48.16%
OATP2B1 inhibitior - 0.7215 72.15%
OATP1B1 inhibitior + 0.8792 87.92%
OATP1B3 inhibitior + 0.9575 95.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.4888 48.88%
P-glycoprotein inhibitior - 0.7508 75.08%
P-glycoprotein substrate + 0.5438 54.38%
CYP3A4 substrate + 0.6988 69.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5377 53.77%
CYP3A4 inhibition - 0.8305 83.05%
CYP2C9 inhibition - 0.8859 88.59%
CYP2C19 inhibition - 0.9124 91.24%
CYP2D6 inhibition + 0.7244 72.44%
CYP1A2 inhibition - 0.9078 90.78%
CYP2C8 inhibition - 0.7477 74.77%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5018 50.18%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.6862 68.62%
Skin corrosion - 0.8418 84.18%
Ames mutagenesis - 0.7456 74.56%
Human Ether-a-go-go-Related Gene inhibition - 0.5055 50.55%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6301 63.01%
skin sensitisation - 0.7936 79.36%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6390 63.90%
Acute Oral Toxicity (c) III 0.6025 60.25%
Estrogen receptor binding + 0.6718 67.18%
Androgen receptor binding + 0.7913 79.13%
Thyroid receptor binding + 0.6120 61.20%
Glucocorticoid receptor binding + 0.7841 78.41%
Aromatase binding - 0.5282 52.82%
PPAR gamma + 0.5510 55.10%
Honey bee toxicity - 0.8038 80.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.5072 50.72%

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
CHEMBL238 Q01959 Dopamine transporter 96.71% 95.88%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.58% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.34% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.04% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.98% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.17% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 89.03% 94.78%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.02% 95.58%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 88.18% 91.83%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.86% 82.69%
CHEMBL1914 P06276 Butyrylcholinesterase 86.96% 95.00%
CHEMBL233 P35372 Mu opioid receptor 86.19% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.63% 94.45%
CHEMBL1871 P10275 Androgen Receptor 84.61% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.21% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 81.73% 95.93%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 81.72% 88.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.63% 91.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.55% 91.03%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.69% 91.79%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 80.69% 95.52%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.55% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 80.29% 90.17%

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.
Fritillaria ebeiensis

Cross-Links

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PubChem 3083151
LOTUS LTS0198757
wikiData Q83024515