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Methyl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 6a7fc158-b2ce-454c-9ba4-82f4365f044e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C(=O)OC)C
SMILES (Isomeric) CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C(=O)OC)C
InChI InChI=1S/C37H60O12/c1-32(2)11-12-37(31(46)47-6)20(13-32)19-7-8-23-33(3)14-21(41)29(49-30-28(45)27(44)26(43)22(16-38)48-30)36(17-39,18-40)24(33)9-10-34(23,4)35(19,5)15-25(37)42/h7,20-30,38-45H,8-18H2,1-6H3
InChI Key MUVOHCCQVMWBML-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H60O12
Molecular Weight 696.90 g/mol
Exact Mass 696.40847734 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.03
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8148 81.48%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8431 84.31%
OATP2B1 inhibitior - 0.8647 86.47%
OATP1B1 inhibitior + 0.7878 78.78%
OATP1B3 inhibitior - 0.3737 37.37%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.6114 61.14%
P-glycoprotein inhibitior + 0.7321 73.21%
P-glycoprotein substrate - 0.6859 68.59%
CYP3A4 substrate + 0.7050 70.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8591 85.91%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8496 84.96%
CYP2C19 inhibition - 0.8428 84.28%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.8303 83.03%
CYP2C8 inhibition + 0.6067 60.67%
CYP inhibitory promiscuity - 0.9611 96.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6897 68.97%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9156 91.56%
Skin irritation - 0.6628 66.28%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7124 71.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7400 74.00%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.8817 88.17%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.5706 57.06%
Acute Oral Toxicity (c) III 0.7371 73.71%
Estrogen receptor binding + 0.6988 69.88%
Androgen receptor binding + 0.7439 74.39%
Thyroid receptor binding - 0.5841 58.41%
Glucocorticoid receptor binding + 0.5736 57.36%
Aromatase binding + 0.6452 64.52%
PPAR gamma + 0.6568 65.68%
Honey bee toxicity - 0.7763 77.63%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9077 90.77%

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 98.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.83% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.38% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.40% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.33% 96.61%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.59% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.47% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.29% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.27% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.99% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.45% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.29% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.23% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.76% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.91% 96.77%
CHEMBL5028 O14672 ADAM10 82.77% 97.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.46% 89.34%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.80% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.23% 85.14%
CHEMBL2581 P07339 Cathepsin D 81.16% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.72% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 80.59% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.29% 97.36%

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.
Platycodon grandiflorus

Cross-Links

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PubChem 3573256
LOTUS LTS0100830
wikiData Q105172759