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10-[3-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 8423bb4a-0f80-49cc-a4a8-1318cf9879bd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
InChI InChI=1S/C47H76O16/c1-22-30(50)36(62-38-34(54)33(53)31(51)25(20-48)59-38)35(55)39(58-22)63-37-32(52)26(21-49)60-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)
InChI Key YIMRXSCEWLDNTB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O16
Molecular Weight 897.10 g/mol
Exact Mass 896.51333633 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 2.37
H-Bond Acceptor 15
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-[3-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 + 0.8293 82.93%
Caco-2 - 0.8877 88.77%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8733 87.33%
OATP2B1 inhibitior - 0.8796 87.96%
OATP1B1 inhibitior - 0.3376 33.76%
OATP1B3 inhibitior - 0.2836 28.36%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7831 78.31%
P-glycoprotein inhibitior + 0.7537 75.37%
P-glycoprotein substrate - 0.8150 81.50%
CYP3A4 substrate + 0.7094 70.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9399 93.99%
CYP2C9 inhibition - 0.8597 85.97%
CYP2C19 inhibition - 0.9059 90.59%
CYP2D6 inhibition - 0.9303 93.03%
CYP1A2 inhibition - 0.8847 88.47%
CYP2C8 inhibition + 0.6629 66.29%
CYP inhibitory promiscuity - 0.8928 89.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5325 53.25%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.5738 57.38%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.9170 91.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6929 69.29%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.9038 90.38%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8355 83.55%
Acute Oral Toxicity (c) III 0.7230 72.30%
Estrogen receptor binding + 0.7839 78.39%
Androgen receptor binding + 0.7290 72.90%
Thyroid receptor binding - 0.5703 57.03%
Glucocorticoid receptor binding + 0.7027 70.27%
Aromatase binding + 0.6738 67.38%
PPAR gamma + 0.7767 77.67%
Honey bee toxicity - 0.7212 72.12%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6005 60.05%
Fish aquatic toxicity + 0.9709 97.09%

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 97.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.78% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.56% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.83% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.81% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.31% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.51% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.35% 94.45%
CHEMBL2581 P07339 Cathepsin D 85.04% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.43% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.64% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 82.77% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.04% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.15% 100.00%

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.
Aralia elata

Cross-Links

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PubChem 163064895
LOTUS LTS0058841
wikiData Q105348908