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Luciamin

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 cf3996ec-3d72-4a5c-b454-2ac43fc574f0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2S,3R,4R,5'S,6R,7S,8R,9S,12S,13R,16S)-3-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1
SMILES (Isomeric) C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)O)C)OC1
InChI InChI=1S/C51H82O23/c1-19-8-13-51(65-18-19)20(2)29-42(74-51)34(58)30-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(29,30)5)67-47-44(73-45-38(62)35(59)31(55)21(3)66-45)40(64)41(28(17-54)70-47)71-48-43(37(61)33(57)27(16-53)69-48)72-46-39(63)36(60)32(56)26(15-52)68-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,44+,45-,46-,47+,48-,49-,50+,51+/m0/s1
InChI Key QGOHEFZIBCRWRE-NPXWBSKESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H82O23
Molecular Weight 1063.20 g/mol
Exact Mass 1062.52468886 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.99
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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CHEMBL2270326

2D Structure

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2D Structure of Luciamin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7196 71.96%
Caco-2 - 0.8874 88.74%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8735 87.35%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9145 91.45%
P-glycoprotein inhibitior + 0.7347 73.47%
P-glycoprotein substrate + 0.5056 50.56%
CYP3A4 substrate + 0.7417 74.17%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7365 73.65%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8435 84.35%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8297 82.97%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.8721 87.21%
Androgen receptor binding + 0.7368 73.68%
Thyroid receptor binding + 0.5194 51.94%
Glucocorticoid receptor binding + 0.6320 63.20%
Aromatase binding + 0.6071 60.71%
PPAR gamma + 0.7904 79.04%
Honey bee toxicity - 0.5744 57.44%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9442 94.42%

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 98.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.00% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.43% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.82% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.63% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.81% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.59% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.93% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.83% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.77% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.92% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.31% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.56% 97.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.81% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.78% 93.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.48% 97.36%
CHEMBL237 P41145 Kappa opioid receptor 84.42% 98.10%
CHEMBL5255 O00206 Toll-like receptor 4 84.34% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.09% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.50% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.26% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 80.99% 94.73%

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 laxum

Cross-Links

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PubChem 76308727
NPASS NPC13193
LOTUS LTS0122929
wikiData Q105220482