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Isojuripidine

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 57cb2802-4937-4f1d-870c-617f3420092d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 16-amino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-ol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)N)C)O)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)N)C)O)C)C)OC1
InChI InChI=1S/C27H45NO3/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,29H,5-14,28H2,1-4H3
InChI Key YQYXKZJKLISVTR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H45NO3
Molecular Weight 431.70 g/mol
Exact Mass 431.33994430 g/mol
Topological Polar Surface Area (TPSA) 64.70 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.73
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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3-Aminospirostan-6-ol #
YQYXKZJKLISVTR-UHFFFAOYSA-N
5.alpha.-Spirostan-6.alpha.-ol, 3.beta.-amino-, (25R)-
Spirostan-6-ol, 3-amino-, (3.beta.,5.alpha.,6.alpha.,25R)-
16-amino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-ol

2D Structure

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2D Structure of Isojuripidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9716 97.16%
Caco-2 - 0.5741 57.41%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.5973 59.73%
OATP2B1 inhibitior - 0.5803 58.03%
OATP1B1 inhibitior + 0.9369 93.69%
OATP1B3 inhibitior + 0.8559 85.59%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6352 63.52%
BSEP inhibitior - 0.6006 60.06%
P-glycoprotein inhibitior - 0.6628 66.28%
P-glycoprotein substrate - 0.6106 61.06%
CYP3A4 substrate + 0.7057 70.57%
CYP2C9 substrate - 0.8064 80.64%
CYP2D6 substrate - 0.6581 65.81%
CYP3A4 inhibition - 0.9399 93.99%
CYP2C9 inhibition - 0.9113 91.13%
CYP2C19 inhibition - 0.8898 88.98%
CYP2D6 inhibition - 0.9016 90.16%
CYP1A2 inhibition - 0.9207 92.07%
CYP2C8 inhibition + 0.5122 51.22%
CYP inhibitory promiscuity - 0.9347 93.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5669 56.69%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.7527 75.27%
Skin corrosion - 0.9034 90.34%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5122 51.22%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8465 84.65%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5791 57.91%
Acute Oral Toxicity (c) III 0.5979 59.79%
Estrogen receptor binding + 0.7799 77.99%
Androgen receptor binding + 0.5561 55.61%
Thyroid receptor binding + 0.6678 66.78%
Glucocorticoid receptor binding + 0.7861 78.61%
Aromatase binding + 0.7228 72.28%
PPAR gamma + 0.5779 57.79%
Honey bee toxicity - 0.6245 62.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.3797 37.97%

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 97.78% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL204 P00734 Thrombin 96.52% 96.01%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 94.37% 97.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.70% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.92% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.94% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.77% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.47% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 89.15% 90.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.12% 95.58%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.92% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.31% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.15% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.24% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 84.70% 95.93%
CHEMBL1871 P10275 Androgen Receptor 84.61% 96.43%
CHEMBL233 P35372 Mu opioid receptor 84.37% 97.93%
CHEMBL236 P41143 Delta opioid receptor 83.98% 99.35%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.94% 97.28%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.10% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.91% 96.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.62% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.50% 89.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.09% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.92% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 81.44% 95.38%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 81.23% 88.81%
CHEMBL237 P41145 Kappa opioid receptor 80.04% 98.10%

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.
Solanum asperolanatum

Cross-Links

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PubChem 586911
LOTUS LTS0109319
wikiData Q105352659