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Noralpindenoside A

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 dc5b4c65-97ef-4630-84c1-18071787c724
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,3aR,5aR,7S,9aR,9bR)-3-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O12/c1-13(11-32)16-10-17-15(22(16)35)6-7-19-30(3,4)20(8-9-31(17,19)5)42-29-27(25(38)23(36)18(12-33)41-29)43-28-26(39)24(37)21(34)14(2)40-28/h14-29,32-39H,1,6-12H2,2-5H3/t14-,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25-,26+,27+,28-,29-,31+/m0/s1
InChI Key QHYMJEOZZXVMGS-DUZGSJEVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H52O12
Molecular Weight 616.70 g/mol
Exact Mass 616.34587709 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.58
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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CHEMBL538422

2D Structure

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2D Structure of Noralpindenoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6146 61.46%
Caco-2 - 0.8716 87.16%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7318 73.18%
OATP2B1 inhibitior - 0.7262 72.62%
OATP1B1 inhibitior + 0.8654 86.54%
OATP1B3 inhibitior - 0.2213 22.13%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.8409 84.09%
P-glycoprotein inhibitior - 0.4379 43.79%
P-glycoprotein substrate - 0.7416 74.16%
CYP3A4 substrate + 0.7220 72.20%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9503 95.03%
CYP2C9 inhibition - 0.8381 83.81%
CYP2C19 inhibition - 0.8642 86.42%
CYP2D6 inhibition - 0.9367 93.67%
CYP1A2 inhibition - 0.8715 87.15%
CYP2C8 inhibition + 0.5780 57.80%
CYP inhibitory promiscuity - 0.9028 90.28%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6736 67.36%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9270 92.70%
Skin irritation - 0.6202 62.02%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.8261 82.61%
Human Ether-a-go-go-Related Gene inhibition + 0.7863 78.63%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8798 87.98%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8540 85.40%
Acute Oral Toxicity (c) III 0.4836 48.36%
Estrogen receptor binding + 0.6251 62.51%
Androgen receptor binding + 0.6865 68.65%
Thyroid receptor binding - 0.5276 52.76%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6834 68.34%
PPAR gamma + 0.6679 66.79%
Honey bee toxicity - 0.5477 54.77%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9712 97.12%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.87% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.97% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 93.72% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.55% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.59% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.09% 97.36%
CHEMBL237 P41145 Kappa opioid receptor 89.94% 98.10%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.66% 96.21%
CHEMBL3589 P55263 Adenosine kinase 89.28% 98.05%
CHEMBL233 P35372 Mu opioid receptor 88.77% 97.93%
CHEMBL2996 Q05655 Protein kinase C delta 87.17% 97.79%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.14% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.70% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.57% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.23% 89.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.18% 97.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.09% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 83.95% 97.64%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.79% 95.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.67% 95.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.12% 95.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.11% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.07% 96.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.05% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.49% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 82.22% 95.38%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.19% 89.05%

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 44178751
LOTUS LTS0045199
wikiData Q105221205