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[5-Hydroxy-2-methyl-4-(2-methylbut-2-enoyloxy)-6-[[4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]oxan-3-yl] 2-methylbut-2-enoate

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 d8de312e-76b5-4ca6-9edc-202eea3a5fff
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [5-hydroxy-2-methyl-4-(2-methylbut-2-enoyloxy)-6-[[4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]oxan-3-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)OC2C(C3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)CO)O)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)OC2C(C3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)CO)O)C
InChI InChI=1S/C46H72O12/c1-12-24(3)38(53)56-34-26(5)55-40(33(51)35(34)57-39(54)25(4)13-2)58-37-36(52)46(23-48)28(20-41(37,6)7)27-14-15-30-42(8)18-17-31(49)43(9,22-47)29(42)16-19-44(30,10)45(27,11)21-32(46)50/h12-14,26,28-37,40,47-52H,15-23H2,1-11H3
InChI Key AKKIXIYYMOHCOW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72O12
Molecular Weight 817.10 g/mol
Exact Mass 816.50237773 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Hydroxy-2-methyl-4-(2-methylbut-2-enoyloxy)-6-[[4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]oxan-3-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8845 88.45%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8576 85.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8384 83.84%
OATP1B3 inhibitior - 0.2968 29.68%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior + 0.5224 52.24%
BSEP inhibitior + 0.9027 90.27%
P-glycoprotein inhibitior + 0.7690 76.90%
P-glycoprotein substrate + 0.5372 53.72%
CYP3A4 substrate + 0.7258 72.58%
CYP2C9 substrate - 0.8036 80.36%
CYP2D6 substrate - 0.8843 88.43%
CYP3A4 inhibition - 0.7485 74.85%
CYP2C9 inhibition - 0.8418 84.18%
CYP2C19 inhibition - 0.8896 88.96%
CYP2D6 inhibition - 0.9426 94.26%
CYP1A2 inhibition - 0.8451 84.51%
CYP2C8 inhibition + 0.6587 65.87%
CYP inhibitory promiscuity - 0.9366 93.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6779 67.79%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.5771 57.71%
Skin corrosion - 0.9484 94.84%
Ames mutagenesis - 0.7148 71.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7208 72.08%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7694 76.94%
skin sensitisation - 0.9009 90.09%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.6657 66.57%
Acute Oral Toxicity (c) III 0.8052 80.52%
Estrogen receptor binding + 0.7843 78.43%
Androgen receptor binding + 0.7408 74.08%
Thyroid receptor binding + 0.5165 51.65%
Glucocorticoid receptor binding + 0.8044 80.44%
Aromatase binding + 0.6588 65.88%
PPAR gamma + 0.8047 80.47%
Honey bee toxicity - 0.6879 68.79%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9607 96.07%

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 97.88% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.80% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.92% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.38% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.28% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.64% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.16% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.93% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.69% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.04% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.11% 97.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.98% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.91% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.48% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.25% 93.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.00% 91.65%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.94% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 80.69% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.40% 96.77%

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.
Napoleonaea vogelii

Cross-Links

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PubChem 73813145
LOTUS LTS0065022
wikiData Q104913695