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6-[[8a-Carboxy-8-hydroxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-3-(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 fd8a9b53-989d-4f05-9a29-fe5a8d04816a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-carboxy-8-hydroxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)O)O)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)O)O)C)C(=O)O)C
InChI InChI=1S/C41H64O15/c1-36(2)13-14-41(35(51)52)20(15-36)19-7-8-23-37(3)11-10-25(38(4,18-42)22(37)9-12-39(23,5)40(19,6)16-24(41)44)54-34-29(48)27(46)30(31(56-34)32(49)50)55-33-28(47)26(45)21(43)17-53-33/h7,20-31,33-34,42-48H,8-18H2,1-6H3,(H,49,50)(H,51,52)
InChI Key XZFHCYYKRRBNBJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O15
Molecular Weight 796.90 g/mol
Exact Mass 796.42452133 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[8a-Carboxy-8-hydroxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-3-(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 - 0.8912 89.12%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8262 82.62%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.6592 65.92%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate - 0.5737 57.37%
CYP3A4 substrate + 0.7224 72.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
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 + 0.6808 68.08%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7243 72.43%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8444 84.44%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7353 73.53%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7718 77.18%
Androgen receptor binding + 0.7343 73.43%
Thyroid receptor binding - 0.6352 63.52%
Glucocorticoid receptor binding + 0.6867 68.67%
Aromatase binding + 0.6666 66.66%
PPAR gamma + 0.7508 75.08%
Honey bee toxicity - 0.7622 76.22%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6100 61.00%
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 94.74% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.44% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.70% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.16% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.14% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.52% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.22% 91.07%
CHEMBL5028 O14672 ADAM10 85.63% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.59% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.70% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.19% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.97% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.77% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.27% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.49% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.15% 92.62%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.56% 89.44%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.24% 91.65%

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.
Gomphostemma niveum
Prunella vulgaris

Cross-Links

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PubChem 162847221
LOTUS LTS0104833
wikiData Q104993224