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4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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-tetradecahydropicen-3-yl]oxy]oxane-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 4501db6b-50ab-4bfb-afe8-ef39306495d6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)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)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI InChI=1S/C53H84O24/c1-48(2)12-14-53(47(69)77-44-34(63)32(61)30(59)25(18-54)71-44)15-13-51(6)21(22(53)16-48)8-9-28-50(5)17-23(56)41(49(3,4)27(50)10-11-52(28,51)7)76-46-37(66)39(35(64)40(75-46)42(67)68)74-45-36(65)38(31(60)26(19-55)72-45)73-43-33(62)29(58)24(57)20-70-43/h8,22-41,43-46,54-66H,9-20H2,1-7H3,(H,67,68)
InChI Key VSNMVHSHIKKXDV-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C53H84O24
Molecular Weight 1105.20 g/mol
Exact Mass 1104.53525354 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -2.33
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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-tetradecahydropicen-3-yl]oxy]oxane-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 - 0.8774 87.74%
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 + 0.7862 78.62%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8883 88.83%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate - 0.6059 60.59%
CYP3A4 substrate + 0.7192 71.92%
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 + 0.7444 74.44%
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 - 0.8997 89.97%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7617 76.17%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8560 85.60%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7897 78.97%
Androgen receptor binding + 0.7474 74.74%
Thyroid receptor binding + 0.5705 57.05%
Glucocorticoid receptor binding + 0.7832 78.32%
Aromatase binding + 0.6391 63.91%
PPAR gamma + 0.8171 81.71%
Honey bee toxicity - 0.6791 67.91%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6055 60.55%
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 99.30% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.05% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.71% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.53% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.69% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.12% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.86% 86.33%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.31% 83.57%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.70% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.97% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.76% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.79% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.58% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.65% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.29% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 81.28% 92.50%
CHEMBL5028 O14672 ADAM10 81.22% 97.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.87% 95.00%
CHEMBL4302 P08183 P-glycoprotein 1 80.15% 92.98%
CHEMBL340 P08684 Cytochrome P450 3A4 80.11% 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.
Caryocar villosum

Cross-Links

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PubChem 73037654
LOTUS LTS0268228
wikiData Q105292384