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[6-[2-(3',16-Dihydroxy-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)oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-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 6e80c8e6-ef7c-483f-9d29-6665d6f03585
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [6-[2-(3',16-dihydroxy-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)oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H60O14/c1-17-11-28(44)40(49-15-17)18(2)30-27(54-40)14-25-23-8-7-21-12-22(42)13-29(39(21,6)24(23)9-10-38(25,30)5)52-37-35(31(45)26(43)16-48-37)53-36-33(47)32(46)34(19(3)50-36)51-20(4)41/h7,18-19,22-37,42-47H,1,8-16H2,2-6H3
InChI Key DCGXQBDKNKDIQO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H60O14
Molecular Weight 764.90 g/mol
Exact Mass 764.39830658 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.46
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[2-(3',16-Dihydroxy-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)oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-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 - 0.8840 88.40%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8293 82.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8532 85.32%
OATP1B3 inhibitior + 0.9128 91.28%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7187 71.87%
P-glycoprotein inhibitior + 0.7328 73.28%
P-glycoprotein substrate + 0.7096 70.96%
CYP3A4 substrate + 0.7659 76.59%
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 + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4873 48.73%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9177 91.77%
Skin irritation + 0.5915 59.15%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6969 69.69%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5180 51.80%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8029 80.29%
Acute Oral Toxicity (c) I 0.4275 42.75%
Estrogen receptor binding + 0.8138 81.38%
Androgen receptor binding + 0.7369 73.69%
Thyroid receptor binding - 0.6015 60.15%
Glucocorticoid receptor binding + 0.6378 63.78%
Aromatase binding + 0.6737 67.37%
PPAR gamma + 0.7153 71.53%
Honey bee toxicity - 0.5749 57.49%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5745 57.45%
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 98.45% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.36% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.74% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 94.72% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.67% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.33% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.37% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.36% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.62% 98.95%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.98% 94.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.90% 91.19%
CHEMBL5028 O14672 ADAM10 85.75% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.17% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.02% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 83.54% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.34% 94.00%
CHEMBL1871 P10275 Androgen Receptor 83.32% 96.43%
CHEMBL3401 O75469 Pregnane X receptor 83.29% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.53% 85.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.55% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.84% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.70% 95.89%

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 162994466
LOTUS LTS0015092
wikiData Q104975385