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2-[[10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 0732da0a-c9f6-43ab-8dcd-0c2d8956845f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)OC6C(C(C(C(O6)CO)O)O)O)CO)O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)OC6C(C(C(C(O6)CO)O)O)O)CO)O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
InChI InChI=1S/C58H96O27/c1-53(2)14-24-23-8-9-31-55(5)12-11-33(54(3,4)30(55)10-13-56(31,6)57(23,7)15-32(64)58(24,22-62)34(16-53)83-49-44(74)40(70)36(66)26(17-59)78-49)82-51-46(85-50-45(75)41(71)37(67)27(18-60)79-50)39(69)29(21-77-51)81-52-47(42(72)38(68)28(19-61)80-52)84-48-43(73)35(65)25(63)20-76-48/h8,24-52,59-75H,9-22H2,1-7H3
InChI Key QMMBMORKOJXJCG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H96O27
Molecular Weight 1225.40 g/mol
Exact Mass 1224.61389778 g/mol
Topological Polar Surface Area (TPSA) 436.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -4.52
H-Bond Acceptor 27
H-Bond Donor 17
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8856 88.56%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7588 75.88%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8592 85.92%
P-glycoprotein inhibitior + 0.7450 74.50%
P-glycoprotein substrate - 0.6432 64.32%
CYP3A4 substrate + 0.7329 73.29%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.7301 73.01%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8091 80.91%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8677 86.77%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8704 87.04%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7931 79.31%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.5724 57.24%
Glucocorticoid receptor binding + 0.7377 73.77%
Aromatase binding + 0.6560 65.60%
PPAR gamma + 0.8042 80.42%
Honey bee toxicity - 0.6516 65.16%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9174 91.74%

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 97.69% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.88% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.96% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.68% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.77% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.50% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.70% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.07% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.35% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.89% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.58% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 85.90% 97.79%
CHEMBL2581 P07339 Cathepsin D 85.79% 98.95%
CHEMBL1871 P10275 Androgen Receptor 81.15% 96.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.70% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.51% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.39% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.33% 92.94%

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.
Lysimachia capillipes

Cross-Links

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PubChem 73224132
LOTUS LTS0009392
wikiData Q105224053