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2-[2-[3',16-Dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-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 487bd5b3-ff52-493b-8ead-066a4f817d32
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-[3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC7C6C(C8(O7)C(C(C(=C)CO8)OC9C(C(C(C(O9)C)O)O)O)O)CO)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC7C6C(C8(O7)C(C(C(=C)CO8)OC9C(C(C(C(O9)C)O)O)O)O)CO)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O
InChI InChI=1S/C49H76O23/c1-17-14-65-49(42(62)39(17)69-44-37(60)34(57)31(54)18(2)66-44)25(13-50)30-28(72-49)12-24-22-7-6-20-10-21(51)11-29(48(20,5)23(22)8-9-47(24,30)4)68-46-41(71-45-38(61)35(58)32(55)19(3)67-45)40(27(53)16-64-46)70-43-36(59)33(56)26(52)15-63-43/h6,18-19,21-46,50-62H,1,7-16H2,2-5H3
InChI Key ONONXOKXLFYYAW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H76O23
Molecular Weight 1033.10 g/mol
Exact Mass 1032.47773867 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP -4.50
Atomic LogP (AlogP) -3.85
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[3',16-Dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-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 - 0.8856 88.56%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6911 69.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8524 85.24%
OATP1B3 inhibitior + 0.8909 89.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8652 86.52%
P-glycoprotein inhibitior + 0.7362 73.62%
P-glycoprotein substrate + 0.7158 71.58%
CYP3A4 substrate + 0.7606 76.06%
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 + 0.7934 79.34%
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 - 0.9064 90.64%
Skin irritation + 0.5100 51.00%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.6934 69.34%
Human Ether-a-go-go-Related Gene inhibition + 0.7691 76.91%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6570 65.70%
skin sensitisation - 0.9094 90.94%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.5984 59.84%
Acute Oral Toxicity (c) I 0.5214 52.14%
Estrogen receptor binding + 0.8182 81.82%
Androgen receptor binding + 0.7462 74.62%
Thyroid receptor binding - 0.5184 51.84%
Glucocorticoid receptor binding + 0.6604 66.04%
Aromatase binding + 0.6208 62.08%
PPAR gamma + 0.7898 78.98%
Honey bee toxicity - 0.5671 56.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
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 97.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.16% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.25% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.77% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.55% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.62% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.59% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.68% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.03% 92.88%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.54% 97.53%
CHEMBL1871 P10275 Androgen Receptor 86.14% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.62% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.40% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.98% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.74% 95.89%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.99% 94.50%
CHEMBL221 P23219 Cyclooxygenase-1 82.21% 90.17%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.28% 98.46%
CHEMBL1937 Q92769 Histone deacetylase 2 80.94% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.69% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 80.49% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.16% 96.61%

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.
Beaucarnea recurvata

Cross-Links

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PubChem 85084908
LOTUS LTS0143718
wikiData Q105194993