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2-[4,5-Dihydroxy-2-[16-hydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-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 6ddb3e49-e261-4d0a-8811-e610d6522639
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-2-[16-hydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CC(C(=C)CO8)OC9C(C(C(C(O9)CO)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CC(C(=C)CO8)OC9C(C(C(C(O9)CO)O)O)O
InChI InChI=1S/C44H68O18/c1-17-15-56-44(13-27(17)58-40-37(54)35(52)33(50)28(14-45)59-40)18(2)30-26(62-44)12-24-22-7-6-20-10-21(46)11-29(43(20,5)23(22)8-9-42(24,30)4)60-41-38(32(49)25(47)16-55-41)61-39-36(53)34(51)31(48)19(3)57-39/h6,18-19,21-41,45-54H,1,7-16H2,2-5H3
InChI Key GFEOATCFBSBROP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H68O18
Molecular Weight 885.00 g/mol
Exact Mass 884.44056532 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -1.29
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-2-[16-hydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-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 + 0.7345 73.45%
Caco-2 - 0.8883 88.83%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6911 69.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8462 84.62%
OATP1B3 inhibitior + 0.8909 89.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7648 76.48%
P-glycoprotein inhibitior + 0.7336 73.36%
P-glycoprotein substrate + 0.6616 66.16%
CYP3A4 substrate + 0.7594 75.94%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9006 90.06%
CYP2C9 inhibition - 0.9010 90.10%
CYP2C19 inhibition - 0.9027 90.27%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.8983 89.83%
CYP2C8 inhibition + 0.7806 78.06%
CYP inhibitory promiscuity - 0.9325 93.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5433 54.33%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9105 91.05%
Skin irritation + 0.5100 51.00%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7992 79.92%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6695 66.95%
skin sensitisation - 0.9094 90.94%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8327 83.27%
Acute Oral Toxicity (c) I 0.5214 52.14%
Estrogen receptor binding + 0.7912 79.12%
Androgen receptor binding + 0.7460 74.60%
Thyroid receptor binding - 0.5670 56.70%
Glucocorticoid receptor binding + 0.6168 61.68%
Aromatase binding + 0.6393 63.93%
PPAR gamma + 0.7464 74.64%
Honey bee toxicity - 0.5766 57.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9570 95.70%

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 98.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.78% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.84% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.62% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.74% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.39% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.67% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.58% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.11% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.75% 94.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.54% 94.50%
CHEMBL1937 Q92769 Histone deacetylase 2 85.80% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.75% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.33% 92.94%
CHEMBL1871 P10275 Androgen Receptor 84.48% 96.43%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.56% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.13% 96.61%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.99% 97.53%
CHEMBL3401 O75469 Pregnane X receptor 82.84% 94.73%
CHEMBL2581 P07339 Cathepsin D 82.73% 98.95%
CHEMBL5028 O14672 ADAM10 81.54% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.88% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.62% 95.50%

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.
Ruscus colchicus

Cross-Links

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PubChem 162887745
LOTUS LTS0266423
wikiData Q105007501