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Nemoroside

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 08763526-c7aa-46e7-a35a-985f007d14cf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
SMILES (Canonical) CC(=CCO)CCC=C(C)C(=O)OC1C2C=COC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) C/C(=C\CO)/CC/C=C(\C)/C(=O)O[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]3([C@H]1O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI InChI=1S/C25H36O12/c1-12(6-8-26)4-3-5-13(2)22(32)35-20-14-7-9-33-23(16(14)25(11-28)21(20)37-25)36-24-19(31)18(30)17(29)15(10-27)34-24/h5-7,9,14-21,23-24,26-31H,3-4,8,10-11H2,1-2H3/b12-6+,13-5+/t14-,15-,16-,17-,18+,19-,20+,21+,23+,24+,25-/m1/s1
InChI Key IAGZLJOLJLDXTL-NLXSLLBDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H36O12
Molecular Weight 528.50 g/mol
Exact Mass 528.22067658 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.37
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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85802-37-5
beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-(((2E,6E)-8-hydroxy-2,6-dimethyl-1-oxo-2,6-octadienyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl

2D Structure

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2D Structure of Nemoroside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6783 67.83%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8068 80.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8015 80.15%
OATP1B3 inhibitior + 0.9022 90.22%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6846 68.46%
BSEP inhibitior - 0.6437 64.37%
P-glycoprotein inhibitior - 0.5403 54.03%
P-glycoprotein substrate - 0.6363 63.63%
CYP3A4 substrate + 0.6902 69.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8762 87.62%
CYP3A4 inhibition - 0.9641 96.41%
CYP2C9 inhibition - 0.8761 87.61%
CYP2C19 inhibition - 0.8935 89.35%
CYP2D6 inhibition - 0.9243 92.43%
CYP1A2 inhibition - 0.8501 85.01%
CYP2C8 inhibition + 0.4489 44.89%
CYP inhibitory promiscuity - 0.9118 91.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6794 67.94%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9566 95.66%
Skin irritation - 0.6264 62.64%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7274 72.74%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.8407 84.07%
skin sensitisation - 0.8903 89.03%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.4704 47.04%
Acute Oral Toxicity (c) I 0.6300 63.00%
Estrogen receptor binding + 0.6936 69.36%
Androgen receptor binding - 0.4915 49.15%
Thyroid receptor binding - 0.5508 55.08%
Glucocorticoid receptor binding - 0.5377 53.77%
Aromatase binding + 0.5958 59.58%
PPAR gamma + 0.5721 57.21%
Honey bee toxicity - 0.7299 72.99%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9496 94.96%

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 98.50% 91.11%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 97.42% 83.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.66% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.44% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 88.99% 94.73%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.61% 94.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.37% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 88.09% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.06% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.85% 99.17%
CHEMBL2581 P07339 Cathepsin D 85.79% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.90% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.67% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.00% 94.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.47% 93.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.24% 96.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.24% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.21% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.91% 97.25%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.73% 94.97%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.43% 94.08%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.79% 97.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.65% 96.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.55% 96.61%

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.
Penstemon ambiguus

Cross-Links

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PubChem 6440776
LOTUS LTS0274413
wikiData Q104397138