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Yibeissine

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 0867cb42-9c29-4f3c-a1dc-156a1b740e76
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Jerveratrum-type alkaloids
IUPAC Name (3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3/t13-,15+,16-,17-,18-,19+,21+,23+,24-,25-,26-,27-/m0/s1
InChI Key NURPXYQPDMVKOY-RUKZUWONSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H41NO4
Molecular Weight 443.60 g/mol
Exact Mass 443.30355879 g/mol
Topological Polar Surface Area (TPSA) 78.80 Ų
XlogP 1.60
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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143502-51-6
Veratraman-6(5H)-one, 17,23-epoxy-3,11-dihydroxy-, (3beta,5alpha,11beta,23beta)-
(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
orb1297029
DTXSID70931918
MSK179511
AKOS040763650
DA-68768
MS-27995
HY-121631
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Yibeissine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9818 98.18%
Caco-2 - 0.6131 61.31%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8234 82.34%
OATP1B3 inhibitior + 0.9529 95.29%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6561 65.61%
BSEP inhibitior + 0.7453 74.53%
P-glycoprotein inhibitior - 0.6081 60.81%
P-glycoprotein substrate + 0.5876 58.76%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 0.8091 80.91%
CYP2D6 substrate - 0.6863 68.63%
CYP3A4 inhibition - 0.9627 96.27%
CYP2C9 inhibition - 0.9233 92.33%
CYP2C19 inhibition - 0.9338 93.38%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.9020 90.20%
CYP2C8 inhibition + 0.4802 48.02%
CYP inhibitory promiscuity - 0.9352 93.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4948 49.48%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9575 95.75%
Skin irritation - 0.6880 68.80%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7755 77.55%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6884 68.84%
Acute Oral Toxicity (c) III 0.6431 64.31%
Estrogen receptor binding + 0.6193 61.93%
Androgen receptor binding + 0.7186 71.86%
Thyroid receptor binding + 0.6298 62.98%
Glucocorticoid receptor binding + 0.7549 75.49%
Aromatase binding + 0.6447 64.47%
PPAR gamma - 0.5152 51.52%
Honey bee toxicity - 0.7138 71.38%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.7020 70.20%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 96.74% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.33% 96.09%
CHEMBL3045 P05771 Protein kinase C beta 92.79% 97.63%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.11% 92.94%
CHEMBL1871 P10275 Androgen Receptor 91.70% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.64% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.92% 89.05%
CHEMBL299 P17252 Protein kinase C alpha 90.43% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.41% 91.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.56% 90.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.49% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.99% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.47% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 88.28% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.98% 99.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.26% 95.58%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.97% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 85.53% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.01% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.59% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.75% 93.04%
CHEMBL325 Q13547 Histone deacetylase 1 80.30% 95.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.04% 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.
Fritillaria pallidiflora
Fritillaria walujewii

Cross-Links

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PubChem 3083381
NPASS NPC113374
LOTUS LTS0138406
wikiData Q82907533