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[2-[4,5-Dihydroxy-2-(3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-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 34a55c77-bee6-44ef-acea-04a5ee55dcb8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [2-[4,5-dihydroxy-2-(3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H60O15/c1-16-14-50-40(35(48)29(16)44)17(2)28-26(55-40)13-24-22-8-7-20-11-21(42)12-27(39(20,6)23(22)9-10-38(24,28)5)53-36-33(31(46)25(43)15-49-36)54-37-34(52-19(4)41)32(47)30(45)18(3)51-37/h7,17-18,21-37,42-48H,1,8-15H2,2-6H3
InChI Key YYYQAUCUWHBYHS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H60O15
Molecular Weight 780.90 g/mol
Exact Mass 780.39322120 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.43
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[4,5-Dihydroxy-2-(3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-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 + 0.9336 93.36%
Caco-2 - 0.8824 88.24%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8293 82.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8462 84.62%
OATP1B3 inhibitior + 0.9128 91.28%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8305 83.05%
P-glycoprotein inhibitior + 0.7344 73.44%
P-glycoprotein substrate + 0.7217 72.17%
CYP3A4 substrate + 0.7647 76.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.8891 88.91%
CYP2C9 inhibition - 0.8965 89.65%
CYP2C19 inhibition - 0.9015 90.15%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.8507 85.07%
CYP2C8 inhibition + 0.7629 76.29%
CYP inhibitory promiscuity - 0.9684 96.84%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4873 48.73%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9142 91.42%
Skin irritation + 0.5915 59.15%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7209 72.09%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5079 50.79%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8482 84.82%
Acute Oral Toxicity (c) I 0.4275 42.75%
Estrogen receptor binding + 0.7838 78.38%
Androgen receptor binding + 0.7359 73.59%
Thyroid receptor binding - 0.5849 58.49%
Glucocorticoid receptor binding + 0.6477 64.77%
Aromatase binding + 0.6628 66.28%
PPAR gamma + 0.7488 74.88%
Honey bee toxicity - 0.5636 56.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5845 58.45%
Fish aquatic toxicity + 0.9855 98.55%

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 98.72% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.78% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.76% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.56% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.17% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.16% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.05% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.30% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.36% 97.25%
CHEMBL204 P00734 Thrombin 89.35% 96.01%
CHEMBL332 P03956 Matrix metalloproteinase-1 87.40% 94.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.81% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 86.63% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.25% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.72% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 85.26% 90.17%
CHEMBL1871 P10275 Androgen Receptor 85.02% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.45% 97.09%
CHEMBL2581 P07339 Cathepsin D 83.38% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.10% 92.88%
CHEMBL5028 O14672 ADAM10 82.98% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.41% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.84% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.10% 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.
Dracaena draco

Cross-Links

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PubChem 85400653
LOTUS LTS0146727
wikiData Q105369021