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Methyl 10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-formyl-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-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 1556a764-64a0-42b9-b1f2-87f0b64230b7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-formyl-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C(=O)OC)C=O)C)C)C)CO)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C(=O)OC)C=O)C)C)C)CO)O)CO)O)O)O)O)O
InChI InChI=1S/C49H78O19/c1-23-31(54)34(57)36(59)40(63-23)68-39-35(58)32(55)26(19-50)65-42(39)67-38-33(56)27(20-51)64-41(37(38)60)66-30-11-12-45(3)28(46(30,4)21-52)10-13-48(6)29(45)9-8-24-25-18-44(2,43(61)62-7)14-16-49(25,22-53)17-15-47(24,48)5/h8,22-23,25-42,50-52,54-60H,9-21H2,1-7H3
InChI Key JUOQAELAYAMNEF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H78O19
Molecular Weight 971.10 g/mol
Exact Mass 970.51373025 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -0.03
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6450 64.50%
Caco-2 - 0.8816 88.16%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8410 84.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8090 80.90%
OATP1B3 inhibitior - 0.2591 25.91%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5021 50.21%
BSEP inhibitior + 0.8932 89.32%
P-glycoprotein inhibitior + 0.7508 75.08%
P-glycoprotein substrate - 0.5139 51.39%
CYP3A4 substrate + 0.7349 73.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.9325 93.25%
CYP2C9 inhibition - 0.9274 92.74%
CYP2C19 inhibition - 0.9129 91.29%
CYP2D6 inhibition - 0.9549 95.49%
CYP1A2 inhibition - 0.8851 88.51%
CYP2C8 inhibition + 0.7537 75.37%
CYP inhibitory promiscuity - 0.9658 96.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6068 60.68%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.6260 62.60%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7511 75.11%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7843 78.43%
skin sensitisation - 0.9199 91.99%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.5632 56.32%
Acute Oral Toxicity (c) III 0.6420 64.20%
Estrogen receptor binding + 0.8131 81.31%
Androgen receptor binding + 0.7458 74.58%
Thyroid receptor binding - 0.5250 52.50%
Glucocorticoid receptor binding + 0.7168 71.68%
Aromatase binding + 0.6100 61.00%
PPAR gamma + 0.7896 78.96%
Honey bee toxicity - 0.6920 69.20%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9298 92.98%

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 99.45% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.90% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.92% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.18% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.19% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.86% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.62% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.54% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.97% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.76% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.18% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.05% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.38% 100.00%
CHEMBL5028 O14672 ADAM10 83.53% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.06% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.51% 94.00%
CHEMBL2916 O14746 Telomerase reverse transcriptase 81.08% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.07% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 80.82% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 80.44% 92.50%

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.
Diploclisia glaucescens

Cross-Links

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PubChem 162910049
LOTUS LTS0181114
wikiData Q105135346