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2-[2-[[12,21-Dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 7e185d72-b582-40a8-8da0-0c7f018b7f8b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[2-[[12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C2OCC34C1C(O2)CC3C5CC=C6CC(CCC6(C5CC4)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C=C(C)C
SMILES (Isomeric) CC1C(C2OCC34C1C(O2)CC3C5CC=C6CC(CCC6(C5CC4)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C=C(C)C
InChI InChI=1S/C39H60O12/c1-17(2)12-23-18(3)28-26-14-25-22-7-6-20-13-21(8-10-38(20,5)24(22)9-11-39(25,28)16-46-35(23)49-26)48-37-34(32(44)30(42)27(15-40)50-37)51-36-33(45)31(43)29(41)19(4)47-36/h6,12,18-19,21-37,40-45H,7-11,13-16H2,1-5H3
InChI Key JQQUVDBJJPYFDT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60O12
Molecular Weight 720.90 g/mol
Exact Mass 720.40847734 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.17
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[12,21-Dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7187 71.87%
Caco-2 - 0.8766 87.66%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7708 77.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8685 86.85%
OATP1B3 inhibitior - 0.2620 26.20%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.6869 68.69%
P-glycoprotein substrate + 0.6293 62.93%
CYP3A4 substrate + 0.7309 73.09%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8252 82.52%
CYP3A4 inhibition - 0.9692 96.92%
CYP2C9 inhibition - 0.8134 81.34%
CYP2C19 inhibition - 0.8721 87.21%
CYP2D6 inhibition - 0.9369 93.69%
CYP1A2 inhibition - 0.8634 86.34%
CYP2C8 inhibition + 0.7771 77.71%
CYP inhibitory promiscuity - 0.9107 91.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6360 63.60%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9238 92.38%
Skin irritation - 0.6455 64.55%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8731 87.31%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8591 85.91%
skin sensitisation - 0.8938 89.38%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8166 81.66%
Acute Oral Toxicity (c) III 0.5990 59.90%
Estrogen receptor binding + 0.7852 78.52%
Androgen receptor binding + 0.7294 72.94%
Thyroid receptor binding - 0.5502 55.02%
Glucocorticoid receptor binding + 0.5370 53.70%
Aromatase binding + 0.6474 64.74%
PPAR gamma + 0.6420 64.20%
Honey bee toxicity - 0.5690 56.90%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9555 95.55%

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
CHEMBL226 P30542 Adenosine A1 receptor 98.71% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.89% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.82% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.27% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.66% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.08% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.34% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.69% 97.36%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.30% 89.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.18% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.94% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.07% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.83% 95.50%
CHEMBL2581 P07339 Cathepsin D 84.64% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.57% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 83.89% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.85% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.23% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.88% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.54% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.32% 95.56%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.06% 98.46%

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.
Ornithogalum candicans

Cross-Links

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PubChem 162890394
LOTUS LTS0233526
wikiData Q105133620