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6-[(8a-Carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-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 20922261-e368-4355-8ff8-551d5ce4d73c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[(8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI InChI=1S/C47H72O19/c1-42(2)13-15-47(41(59)60)16-14-45(5)21(22(47)17-42)7-8-26-43(3)11-10-27(44(4,20-49)25(43)9-12-46(26,45)6)63-40-36(66-39-32(55)30(53)29(52)24(18-48)62-39)34(33(56)35(65-40)37(57)58)64-38-31(54)28(51)23(50)19-61-38/h7,20,22-36,38-40,48,50-56H,8-19H2,1-6H3,(H,57,58)(H,59,60)
InChI Key GAJNMIYYDYNADC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H72O19
Molecular Weight 941.10 g/mol
Exact Mass 940.46678006 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.62
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(8a-Carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-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 + 0.7601 76.01%
Caco-2 - 0.8845 88.45%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7516 75.16%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.7352 73.52%
P-glycoprotein inhibitior + 0.7542 75.42%
P-glycoprotein substrate - 0.6423 64.23%
CYP3A4 substrate + 0.7246 72.46%
CYP2C9 substrate - 0.8127 81.27%
CYP2D6 substrate - 0.8768 87.68%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7338 73.38%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6758 67.58%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8661 86.61%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7967 79.67%
Androgen receptor binding + 0.7422 74.22%
Thyroid receptor binding - 0.5824 58.24%
Glucocorticoid receptor binding + 0.6920 69.20%
Aromatase binding + 0.5911 59.11%
PPAR gamma + 0.7785 77.85%
Honey bee toxicity - 0.7013 70.13%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9585 95.85%

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 96.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.72% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.42% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.01% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.82% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.98% 96.77%
CHEMBL2581 P07339 Cathepsin D 85.96% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.71% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.62% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.51% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.78% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.67% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.24% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.13% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.65% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.44% 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.
Gypsophila oldhamiana
Silene vulgaris

Cross-Links

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PubChem 14020456
LOTUS LTS0205407
wikiData Q105005441