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[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-acetyloxy-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2R)-2-methylbutanoate

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 6db8267f-f232-49ba-9b52-5b4bb4f37f9d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-acetyloxy-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2R)-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H60O8/c1-11-20(2)31(43)45-30-29(44-21(3)39)32(4,5)18-23-22-12-13-25-34(8)16-15-26(40)33(6,7)24(34)14-17-35(25,9)36(22,10)27(41)28(42)37(23,30)19-38/h12,20,23-30,38,40-42H,11,13-19H2,1-10H3/t20-,23+,24+,25-,26+,27+,28-,29+,30+,34+,35-,36+,37+/m1/s1
InChI Key IWZFBAVAFRGYNH-FZLILWDNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H60O8
Molecular Weight 632.90 g/mol
Exact Mass 632.42881887 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-acetyloxy-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2R)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9759 97.59%
Caco-2 - 0.7922 79.22%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8864 88.64%
OATP2B1 inhibitior - 0.7229 72.29%
OATP1B1 inhibitior + 0.8455 84.55%
OATP1B3 inhibitior - 0.3796 37.96%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6568 65.68%
BSEP inhibitior + 0.8320 83.20%
P-glycoprotein inhibitior + 0.7523 75.23%
P-glycoprotein substrate - 0.5268 52.68%
CYP3A4 substrate + 0.7034 70.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.6064 60.64%
CYP2C9 inhibition - 0.7154 71.54%
CYP2C19 inhibition - 0.8855 88.55%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.8944 89.44%
CYP2C8 inhibition + 0.5214 52.14%
CYP inhibitory promiscuity - 0.9041 90.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7262 72.62%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9100 91.00%
Skin irritation + 0.5179 51.79%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.7164 71.64%
Human Ether-a-go-go-Related Gene inhibition - 0.4026 40.26%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6658 66.58%
skin sensitisation - 0.8906 89.06%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8001 80.01%
Acute Oral Toxicity (c) III 0.7321 73.21%
Estrogen receptor binding + 0.6193 61.93%
Androgen receptor binding + 0.7475 74.75%
Thyroid receptor binding - 0.5138 51.38%
Glucocorticoid receptor binding + 0.7261 72.61%
Aromatase binding + 0.7194 71.94%
PPAR gamma + 0.6599 65.99%
Honey bee toxicity - 0.8008 80.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.9943 99.43%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.83% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.51% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.63% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.54% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.17% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.19% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.81% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 88.59% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.16% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.27% 82.69%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.94% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.67% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 86.39% 98.03%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 85.50% 91.65%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.77% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.75% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 83.83% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.52% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 83.30% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.03% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.95% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.23% 97.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.35% 97.21%
CHEMBL5028 O14672 ADAM10 81.21% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.18% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.80% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.30% 91.07%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.21% 96.21%

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.
Barringtonia racemosa

Cross-Links

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PubChem 162885195
LOTUS LTS0072810
wikiData Q105121979