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10-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid

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 43120ba9-6853-4ee3-997a-9c78a8fcb672
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OS(=O)(=O)O)C)C)C2C1C)C(=O)O)C(=O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OS(=O)(=O)O)C)C)C2C1C)C(=O)O)C(=O)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C42H66O18S/c1-19-9-14-41(37(52)59-34-32(49)30(47)28(45)22(17-43)56-34)15-16-42(36(50)51)21(27(41)20(19)2)7-8-25-39(5)12-11-26(38(3,4)24(39)10-13-40(25,42)6)58-35-33(60-61(53,54)55)31(48)29(46)23(18-44)57-35/h7,19-20,22-35,43-49H,8-18H2,1-6H3,(H,50,51)(H,53,54,55)
InChI Key MLWNJYSDBGCGAS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66O18S
Molecular Weight 891.00 g/mol
Exact Mass 890.39698643 g/mol
Topological Polar Surface Area (TPSA) 305.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7983 79.83%
Caco-2 - 0.8774 87.74%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5949 59.49%
OATP2B1 inhibitior - 0.8752 87.52%
OATP1B1 inhibitior + 0.7681 76.81%
OATP1B3 inhibitior + 0.9045 90.45%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.7817 78.17%
P-glycoprotein inhibitior + 0.7516 75.16%
P-glycoprotein substrate - 0.6001 60.01%
CYP3A4 substrate + 0.7222 72.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.8772 87.72%
CYP2C9 inhibition - 0.7536 75.36%
CYP2C19 inhibition - 0.7222 72.22%
CYP2D6 inhibition - 0.8709 87.09%
CYP1A2 inhibition - 0.7409 74.09%
CYP2C8 inhibition + 0.7157 71.57%
CYP inhibitory promiscuity - 0.9060 90.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.5720 57.20%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.7578 75.78%
Skin corrosion - 0.9090 90.90%
Ames mutagenesis - 0.7870 78.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3924 39.24%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.7709 77.09%
skin sensitisation - 0.8374 83.74%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9439 94.39%
Acute Oral Toxicity (c) III 0.6079 60.79%
Estrogen receptor binding + 0.7577 75.77%
Androgen receptor binding + 0.7452 74.52%
Thyroid receptor binding - 0.5907 59.07%
Glucocorticoid receptor binding + 0.6946 69.46%
Aromatase binding + 0.6023 60.23%
PPAR gamma + 0.7780 77.80%
Honey bee toxicity - 0.6806 68.06%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6005 60.05%
Fish aquatic toxicity + 0.9912 99.12%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.13% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.07% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 89.81% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.66% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.31% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 87.33% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.11% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.06% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.31% 97.36%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.25% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.18% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.68% 94.45%
CHEMBL5028 O14672 ADAM10 81.27% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.08% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.95% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.47% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.40% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162947405
LOTUS LTS0073545
wikiData Q105167251