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[4,5-Dihydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-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 c972d5e5-326a-40c2-bf7d-e4332e56b5e3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [4,5-dihydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H70O14/c1-20-28(47)30(49)31(50)35(53-20)55-24-16-25-40(8)17-22(45)33(41(9)12-10-27(57-41)38(5,6)51)39(40,7)14-15-42(25)19-43(42)13-11-26(37(3,4)34(24)43)56-36-32(54-21(2)44)29(48)23(46)18-52-36/h20,22-36,45-51H,10-19H2,1-9H3
InChI Key YBOUMWDQINSHIS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H70O14
Molecular Weight 811.00 g/mol
Exact Mass 810.47655690 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-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 + 0.8514 85.14%
Caco-2 - 0.8775 87.75%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7820 78.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8337 83.37%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8037 80.37%
BSEP inhibitior - 0.5377 53.77%
P-glycoprotein inhibitior + 0.7781 77.81%
P-glycoprotein substrate + 0.6200 62.00%
CYP3A4 substrate + 0.7416 74.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition - 0.7969 79.69%
CYP2C9 inhibition - 0.8020 80.20%
CYP2C19 inhibition - 0.8657 86.57%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.8916 89.16%
CYP2C8 inhibition + 0.7062 70.62%
CYP inhibitory promiscuity - 0.9540 95.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6363 63.63%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.6781 67.81%
Skin corrosion - 0.9336 93.36%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6995 69.95%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6789 67.89%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9546 95.46%
Acute Oral Toxicity (c) I 0.5342 53.42%
Estrogen receptor binding + 0.6301 63.01%
Androgen receptor binding + 0.7338 73.38%
Thyroid receptor binding - 0.5834 58.34%
Glucocorticoid receptor binding + 0.7012 70.12%
Aromatase binding + 0.6852 68.52%
PPAR gamma + 0.7443 74.43%
Honey bee toxicity - 0.6028 60.28%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9507 95.07%

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 98.31% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.23% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.09% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.82% 86.33%
CHEMBL284 P27487 Dipeptidyl peptidase IV 92.56% 95.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.25% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.22% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.68% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.17% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 89.87% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.11% 91.19%
CHEMBL259 P32245 Melanocortin receptor 4 88.27% 95.38%
CHEMBL204 P00734 Thrombin 88.01% 96.01%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.93% 92.94%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.23% 85.31%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.38% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.90% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.61% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.27% 91.07%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.84% 83.57%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.99% 97.31%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.68% 97.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.64% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.07% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.06% 82.50%
CHEMBL2581 P07339 Cathepsin D 82.02% 98.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.97% 89.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.58% 95.71%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.60% 85.30%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.48% 91.24%

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 coluteocarpus

Cross-Links

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PubChem 73816216
LOTUS LTS0176431
wikiData Q105345968