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Jurubine

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 16a6746e-df5d-47b1-abc6-f0ff1a88ef0c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)N)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]6C(C([C@@H]([C@H](O6)CO)O)O)O)O
InChI InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28?,29?,30-,31+,32+,33-/m1/s1
InChI Key YEWUMIMAJWFDQG-GJCQDAQXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H57NO8
Molecular Weight 595.80 g/mol
Exact Mass 595.40841778 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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3beta-amino-26-O-[beta-D-glucopyranosyl]-25R-furostan-22alpha,26-diol
CHEBI:169096
LMST01070002
(2R,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2D Structure

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2D Structure of Jurubine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6522 65.22%
Caco-2 - 0.8560 85.60%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.5597 55.97%
OATP2B1 inhibitior - 0.5777 57.77%
OATP1B1 inhibitior + 0.8914 89.14%
OATP1B3 inhibitior + 0.9449 94.49%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.8932 89.32%
P-glycoprotein inhibitior + 0.6173 61.73%
P-glycoprotein substrate + 0.5467 54.67%
CYP3A4 substrate + 0.7379 73.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7984 79.84%
CYP3A4 inhibition - 0.9711 97.11%
CYP2C9 inhibition - 0.9338 93.38%
CYP2C19 inhibition - 0.8743 87.43%
CYP2D6 inhibition - 0.9287 92.87%
CYP1A2 inhibition - 0.9394 93.94%
CYP2C8 inhibition + 0.5147 51.47%
CYP inhibitory promiscuity - 0.9345 93.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5565 55.65%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9377 93.77%
Skin irritation - 0.7101 71.01%
Skin corrosion - 0.9273 92.73%
Ames mutagenesis - 0.8078 80.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4247 42.47%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.7768 77.68%
skin sensitisation - 0.8864 88.64%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8948 89.48%
Acute Oral Toxicity (c) I 0.3792 37.92%
Estrogen receptor binding + 0.6415 64.15%
Androgen receptor binding + 0.5672 56.72%
Thyroid receptor binding - 0.5524 55.24%
Glucocorticoid receptor binding + 0.5443 54.43%
Aromatase binding + 0.6475 64.75%
PPAR gamma + 0.5600 56.00%
Honey bee toxicity - 0.6206 62.06%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.4517 45.17%

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 99.22% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.64% 97.09%
CHEMBL204 P00734 Thrombin 97.11% 96.01%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.12% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.77% 91.11%
CHEMBL4581 P52732 Kinesin-like protein 1 94.59% 93.18%
CHEMBL233 P35372 Mu opioid receptor 94.15% 97.93%
CHEMBL220 P22303 Acetylcholinesterase 94.02% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 93.55% 95.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.76% 98.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.97% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 91.14% 97.79%
CHEMBL3837 P07711 Cathepsin L 91.09% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.71% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.68% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.35% 97.31%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 89.38% 92.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.44% 91.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.23% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.07% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.04% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.43% 96.47%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 87.35% 95.36%
CHEMBL221 P23219 Cyclooxygenase-1 86.61% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.78% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.72% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.25% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.12% 94.45%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.01% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 84.74% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.25% 93.56%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.64% 92.50%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 82.38% 96.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.27% 100.00%
CHEMBL236 P41143 Delta opioid receptor 82.05% 99.35%
CHEMBL206 P03372 Estrogen receptor alpha 81.81% 97.64%
CHEMBL4208 P20618 Proteasome component C5 81.71% 90.00%
CHEMBL2514 O95665 Neurotensin receptor 2 81.26% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.22% 95.50%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.66% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 80.50% 98.03%

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.
Aglaia odorata
Atractylodes macrocephala
Solanum torvum

Cross-Links

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PubChem 52931419
NPASS NPC60911