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3-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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 398bb0c3-35b6-45c4-95f2-fb03871cdf8d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI InChI=1S/C54H86O26/c1-49(2)11-13-54(48(72)80-44-39(69)35(65)31(61)25(18-56)74-44)14-12-51(4)21(22(54)15-49)7-8-28-50(3)16-23(59)42(53(6,47(70)71)29(50)9-10-52(28,51)5)79-46-41(37(67)33(63)27(20-58)76-46)78-45-40(36(66)32(62)26(19-57)75-45)77-43-38(68)34(64)30(60)24(17-55)73-43/h7,22-46,55-69H,8-20H2,1-6H3,(H,70,71)
InChI Key HUZXLDOYXSDDES-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H86O26
Molecular Weight 1151.20 g/mol
Exact Mass 1150.54073284 g/mol
Topological Polar Surface Area (TPSA) 432.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -4.00
H-Bond Acceptor 25
H-Bond Donor 16
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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 - 0.8817 88.17%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8052 80.52%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8936 89.36%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate - 0.7487 74.87%
CYP3A4 substrate + 0.6986 69.86%
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 + 0.6360 63.60%
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 - 0.9001 90.01%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7598 75.98%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6136 61.36%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7912 79.12%
Androgen receptor binding + 0.7531 75.31%
Thyroid receptor binding + 0.5746 57.46%
Glucocorticoid receptor binding + 0.7627 76.27%
Aromatase binding + 0.6107 61.07%
PPAR gamma + 0.8214 82.14%
Honey bee toxicity - 0.7465 74.65%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6250 62.50%
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 99.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.73% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.38% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.91% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.77% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.30% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.29% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.69% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 84.52% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.37% 93.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.82% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.40% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.02% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.14% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.76% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.07% 91.19%

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.
Medicago sativa

Cross-Links

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PubChem 162932852
LOTUS LTS0088569
wikiData Q105034154