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6-[(8a-Carboxy-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-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 bc2e0a5b-68c2-4b50-8eed-201e0e2443e1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[(8a-carboxy-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-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(C(O8)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=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(C(O8)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI InChI=1S/C48H76O20/c1-43(2)12-14-48(42(61)62)15-13-46(6)20(21(48)16-43)8-9-26-45(5)17-22(51)37(44(3,4)25(45)10-11-47(26,46)7)68-41-33(58)35(31(56)36(67-41)38(59)60)66-40-32(57)34(28(53)24(19-50)64-40)65-39-30(55)29(54)27(52)23(18-49)63-39/h8,21-37,39-41,49-58H,9-19H2,1-7H3,(H,59,60)(H,61,62)
InChI Key GKHSJWNUABPFAP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O20
Molecular Weight 973.10 g/mol
Exact Mass 972.49299481 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 2.00
Atomic LogP (AlogP) -0.23
H-Bond Acceptor 18
H-Bond Donor 12
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-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-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 - 0.8836 88.36%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7780 77.80%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8112 81.12%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate - 0.7250 72.50%
CYP3A4 substrate + 0.7007 70.07%
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 + 0.6922 69.22%
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 - 0.9040 90.40%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6848 68.48%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8342 83.42%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6301 63.01%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.8131 81.31%
Androgen receptor binding + 0.7413 74.13%
Thyroid receptor binding - 0.5522 55.22%
Glucocorticoid receptor binding + 0.7273 72.73%
Aromatase binding + 0.6465 64.65%
PPAR gamma + 0.8016 80.16%
Honey bee toxicity - 0.7283 72.83%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6255 62.55%
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 98.75% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.14% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.80% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.42% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.35% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.65% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.94% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.68% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.36% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.34% 96.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.73% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.43% 95.50%
CHEMBL2581 P07339 Cathepsin D 83.35% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.82% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.21% 97.36%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.88% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 80.32% 92.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.08% 95.00%

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 glabrum

Cross-Links

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PubChem 163016783
LOTUS LTS0155273
wikiData Q105010011