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10-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 f205a261-d633-48f6-a317-46b6a88ad1b8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H76O17/c1-23-30(51)32(53)33(54)37(60-23)64-35-34(63-39-36(55)47(58,21-50)22-59-39)31(52)26(19-48)61-38(35)62-29-11-12-42(4)27(43(29,5)20-49)10-13-45(7)28(42)9-8-24-25-18-41(2,3)14-16-46(25,40(56)57)17-15-44(24,45)6/h8,23,25-39,48-55,58H,9-22H2,1-7H3,(H,56,57)
InChI Key PEKCUEUJMTVWNM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O17
Molecular Weight 913.10 g/mol
Exact Mass 912.50825095 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.35
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 + 0.8593 85.93%
Caco-2 - 0.8826 88.26%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8538 85.38%
OATP2B1 inhibitior - 0.8784 87.84%
OATP1B1 inhibitior + 0.8285 82.85%
OATP1B3 inhibitior - 0.2138 21.38%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.4509 45.09%
P-glycoprotein inhibitior + 0.7558 75.58%
P-glycoprotein substrate - 0.5523 55.23%
CYP3A4 substrate + 0.7309 73.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8856 88.56%
CYP3A4 inhibition - 0.9081 90.81%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.9198 91.98%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.7375 73.75%
CYP inhibitory promiscuity - 0.9357 93.57%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.5174 51.74%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7770 77.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6689 66.89%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.5102 51.02%
Acute Oral Toxicity (c) III 0.6216 62.16%
Estrogen receptor binding + 0.7647 76.47%
Androgen receptor binding + 0.7407 74.07%
Thyroid receptor binding - 0.5877 58.77%
Glucocorticoid receptor binding + 0.6488 64.88%
Aromatase binding + 0.6349 63.49%
PPAR gamma + 0.7477 74.77%
Honey bee toxicity - 0.7087 70.87%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9565 95.65%

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
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.15% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.26% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.28% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.95% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.61% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.65% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.52% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.51% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.30% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.17% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.09% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 83.59% 92.98%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.34% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.17% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.88% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.69% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.61% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.06% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.48% 95.93%

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.
There are no matching plants.

Cross-Links

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PubChem 163082539
LOTUS LTS0000344
wikiData Q105207154