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[3-Acetyloxy-5-hydroxy-2-[[14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate

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 f793ed50-50ae-4f3e-acca-107d27de3fba
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [3-acetyloxy-5-hydroxy-2-[[14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H70O15/c1-21(45)56-32-26(49)19-54-37(33(32)57-22(2)46)59-29-10-11-44-20-43(44)13-12-40(7)34(42(9)15-23(17-55-42)39(5,6)52)24(47)16-41(40,8)28(43)14-27(35(44)38(29,3)4)58-36-31(51)30(50)25(48)18-53-36/h23-37,47-52H,10-20H2,1-9H3
InChI Key QSIQUUZXZDVYRV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O15
Molecular Weight 839.00 g/mol
Exact Mass 838.47147152 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 15
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 [3-Acetyloxy-5-hydroxy-2-[[14-hydroxy-15-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7649 76.49%
Caco-2 - 0.8785 87.85%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7856 78.56%
OATP2B1 inhibitior - 0.8748 87.48%
OATP1B1 inhibitior + 0.8348 83.48%
OATP1B3 inhibitior + 0.9463 94.63%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8037 80.37%
BSEP inhibitior + 0.5936 59.36%
P-glycoprotein inhibitior + 0.7817 78.17%
P-glycoprotein substrate + 0.5282 52.82%
CYP3A4 substrate + 0.7307 73.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition - 0.8018 80.18%
CYP2C9 inhibition - 0.8092 80.92%
CYP2C19 inhibition - 0.8481 84.81%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.9133 91.33%
CYP2C8 inhibition + 0.7398 73.98%
CYP inhibitory promiscuity - 0.9730 97.30%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6135 61.35%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7112 71.12%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6775 67.75%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6825 68.25%
skin sensitisation - 0.9025 90.25%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8254 82.54%
Acute Oral Toxicity (c) I 0.5987 59.87%
Estrogen receptor binding + 0.7169 71.69%
Androgen receptor binding + 0.7441 74.41%
Thyroid receptor binding - 0.5780 57.80%
Glucocorticoid receptor binding + 0.7412 74.12%
Aromatase binding + 0.6842 68.42%
PPAR gamma + 0.7772 77.72%
Honey bee toxicity - 0.6095 60.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.41% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.71% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.80% 94.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.21% 96.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 90.34% 83.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.70% 94.45%
CHEMBL204 P00734 Thrombin 89.29% 96.01%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.59% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.30% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.84% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.71% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 87.70% 91.19%
CHEMBL2581 P07339 Cathepsin D 86.94% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.38% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.48% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.47% 91.07%
CHEMBL259 P32245 Melanocortin receptor 4 85.10% 95.38%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.80% 94.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.78% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.65% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.12% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.79% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.69% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.64% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 81.19% 92.98%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.86% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.41% 92.62%

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.
Astragalus babatagi

Cross-Links

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PubChem 162948423
LOTUS LTS0203675
wikiData Q105227033