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lemnaloside 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 7ef8273f-90e2-47c3-986a-82e27b67e3e6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2R,3R,4S,5R,6S)-6-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC1=CC2C(CCC(C2CC1)(C)OC3C(C(C(C(O3)COC(=O)C)O)O)O)C(C)CCC=C(C)C
SMILES (Isomeric) CC1=C[C@H]2[C@@H](CC[C@]([C@H]2CC1)(C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)O)O)O)[C@H](C)CCC=C(C)C
InChI InChI=1S/C28H46O7/c1-16(2)8-7-9-18(4)20-12-13-28(6,22-11-10-17(3)14-21(20)22)35-27-26(32)25(31)24(30)23(34-27)15-33-19(5)29/h8,14,18,20-27,30-32H,7,9-13,15H2,1-6H3/t18-,20+,21+,22+,23-,24+,25+,26-,27+,28+/m1/s1
InChI Key NUFWENCOYDWSEV-FTWLUMHOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H46O7
Molecular Weight 494.70 g/mol
Exact Mass 494.32435380 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.90
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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CHEMBL226094

2D Structure

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2D Structure of lemnaloside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8400 84.00%
Caco-2 - 0.7774 77.74%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8625 86.25%
OATP2B1 inhibitior - 0.7218 72.18%
OATP1B1 inhibitior + 0.8485 84.85%
OATP1B3 inhibitior - 0.2749 27.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.5963 59.63%
P-glycoprotein inhibitior - 0.4341 43.41%
P-glycoprotein substrate - 0.7415 74.15%
CYP3A4 substrate + 0.6826 68.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.9265 92.65%
CYP2C9 inhibition - 0.7783 77.83%
CYP2C19 inhibition - 0.7994 79.94%
CYP2D6 inhibition - 0.9300 93.00%
CYP1A2 inhibition - 0.6698 66.98%
CYP2C8 inhibition + 0.4631 46.31%
CYP inhibitory promiscuity - 0.8805 88.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7155 71.55%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9535 95.35%
Skin irritation - 0.6046 60.46%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6433 64.33%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7193 71.93%
skin sensitisation - 0.8611 86.11%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8760 87.60%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.6457 64.57%
Androgen receptor binding + 0.5671 56.71%
Thyroid receptor binding - 0.5382 53.82%
Glucocorticoid receptor binding - 0.4738 47.38%
Aromatase binding + 0.6392 63.92%
PPAR gamma + 0.5413 54.13%
Honey bee toxicity - 0.7713 77.13%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.9836 98.36%

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 97.42% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.29% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.37% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.62% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 93.40% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.79% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.67% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.55% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.89% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.88% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 88.57% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.46% 96.38%
CHEMBL2581 P07339 Cathepsin D 87.24% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.14% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.47% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.26% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.38% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 84.17% 90.17%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.17% 97.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.99% 89.00%
CHEMBL5028 O14672 ADAM10 82.81% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.24% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.43% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.98% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.94% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.85% 96.47%
CHEMBL226 P30542 Adenosine A1 receptor 80.67% 95.93%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.60% 94.80%

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 16737221
LOTUS LTS0048533
wikiData Q105185853