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3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-8a-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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 6d219b9c-d470-4852-9602-9e3e8fe1e917
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-8a-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O
InChI InChI=1S/C57H90O27/c1-22-32(63)42(81-46-38(69)34(65)27(61)20-76-46)40(71)48(78-22)82-43-35(66)28(62)21-77-49(43)84-51(74)57-14-12-52(2,3)16-24(57)23-8-9-30-53(4)17-25(59)44(56(7,50(72)73)31(53)10-11-55(30,6)54(23,5)13-15-57)83-47-39(70)36(67)41(29(18-58)79-47)80-45-37(68)33(64)26(60)19-75-45/h8,22,24-49,58-71H,9-21H2,1-7H3,(H,72,73)
InChI Key FZFBCXQSHWNDIC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H90O27
Molecular Weight 1207.30 g/mol
Exact Mass 1206.56694759 g/mol
Topological Polar Surface Area (TPSA) 430.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -3.23
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-8a-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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 - 0.8749 87.49%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8056 80.56%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9037 90.37%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate + 0.5246 52.46%
CYP3A4 substrate + 0.7209 72.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
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 + 0.7230 72.30%
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 - 0.8989 89.89%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7825 78.25%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8198 81.98%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7539 75.39%
Androgen receptor binding + 0.7491 74.91%
Thyroid receptor binding + 0.6132 61.32%
Glucocorticoid receptor binding + 0.7955 79.55%
Aromatase binding + 0.6683 66.83%
PPAR gamma + 0.8205 82.05%
Honey bee toxicity - 0.6909 69.09%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5850 58.50%
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 99.37% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.44% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.45% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.70% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.74% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.82% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.57% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.26% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.72% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.26% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.26% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.17% 95.50%
CHEMBL2581 P07339 Cathepsin D 84.33% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.31% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.08% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.03% 100.00%
CHEMBL5028 O14672 ADAM10 81.78% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.57% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.02% 95.89%

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.
Aster ageratoides

Cross-Links

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PubChem 162900010
LOTUS LTS0098564
wikiData Q105004901