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6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-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 780d95f6-48e9-49ab-94c4-b02e10b37430
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(OC3C(=O)O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(OC3C(=O)O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O
InChI InChI=1S/C48H76O18/c1-21-28(50)29(51)32(54)39(61-21)64-35-24(20-49)62-40(33(55)30(35)52)65-36-31(53)34(56)41(66-37(36)38(57)58)63-27-12-13-45(6)25(44(27,4)5)11-14-47(8)26(45)10-9-22-23-19-43(2,3)15-17-48(23,42(59)60)18-16-46(22,47)7/h9,21,23-37,39-41,49-56H,10-20H2,1-8H3,(H,57,58)(H,59,60)
InChI Key MRJAMVGXCYLDKM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O18
Molecular Weight 941.10 g/mol
Exact Mass 940.50316557 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.83
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-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 + 0.7941 79.41%
Caco-2 - 0.8868 88.68%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8948 89.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7128 71.28%
OATP1B3 inhibitior - 0.5056 50.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6474 64.74%
BSEP inhibitior + 0.8384 83.84%
P-glycoprotein inhibitior + 0.7491 74.91%
P-glycoprotein substrate - 0.7564 75.64%
CYP3A4 substrate + 0.7119 71.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8459 84.59%
CYP2C9 inhibition - 0.8380 83.80%
CYP2C19 inhibition - 0.9220 92.20%
CYP2D6 inhibition - 0.9493 94.93%
CYP1A2 inhibition - 0.8499 84.99%
CYP2C8 inhibition + 0.6928 69.28%
CYP inhibitory promiscuity - 0.9381 93.81%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6298 62.98%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.5723 57.23%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7553 75.53%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.9447 94.47%
skin sensitisation - 0.9064 90.64%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.9027 90.27%
Acute Oral Toxicity (c) III 0.7628 76.28%
Estrogen receptor binding + 0.8186 81.86%
Androgen receptor binding + 0.7295 72.95%
Thyroid receptor binding - 0.5318 53.18%
Glucocorticoid receptor binding + 0.7296 72.96%
Aromatase binding + 0.6552 65.52%
PPAR gamma + 0.8082 80.82%
Honey bee toxicity - 0.6775 67.75%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9778 97.78%

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 97.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.46% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.55% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.48% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.86% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.55% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.69% 89.00%
CHEMBL2581 P07339 Cathepsin D 85.43% 98.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.25% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.90% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.50% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.53% 100.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.09% 89.44%
CHEMBL5028 O14672 ADAM10 80.09% 97.50%

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.
Achyranthes aspera

Cross-Links

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PubChem 162933202
LOTUS LTS0003235
wikiData Q105170632