PlantaeDB Logo
Login Sign-up

2-[4,5-Dihydroxy-2-[8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-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

Top
Internal ID 46745ff4-f209-481a-a805-e9762313b404
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-2-[8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6(C(C8(O7)CCC(CO8)CO)C)O)C)C)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6(C(C8(O7)CCC(CO8)CO)C)O)C)C)CO)O)O)O)O)O
InChI InChI=1S/C39H62O14/c1-18-28(42)30(44)32(46)34(49-18)52-33-31(45)29(43)26(16-41)51-35(33)50-22-8-10-36(3)21(13-22)5-6-23-24(36)9-11-37(4)25(23)14-27-39(37,47)19(2)38(53-27)12-7-20(15-40)17-48-38/h5,18-20,22-35,40-47H,6-17H2,1-4H3
InChI Key BIZGSQNPUFAPKU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H62O14
Molecular Weight 754.90 g/mol
Exact Mass 754.41395665 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.48
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[4,5-Dihydroxy-2-[8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7196 71.96%
Caco-2 - 0.8869 88.69%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8444 84.44%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7306 73.06%
P-glycoprotein inhibitior + 0.7088 70.88%
P-glycoprotein substrate + 0.6543 65.43%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7955 79.55%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9240 92.40%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.8370 83.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7860 78.60%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9601 96.01%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8742 87.42%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.7991 79.91%
Androgen receptor binding + 0.7584 75.84%
Thyroid receptor binding - 0.6105 61.05%
Glucocorticoid receptor binding - 0.4871 48.71%
Aromatase binding + 0.6800 68.00%
PPAR gamma + 0.7057 70.57%
Honey bee toxicity - 0.6285 62.85%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9442 94.42%

Targets

Top

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 98.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.02% 95.93%
CHEMBL1951 P21397 Monoamine oxidase A 96.83% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.36% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.90% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.88% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.38% 94.75%
CHEMBL1914 P06276 Butyrylcholinesterase 91.32% 95.00%
CHEMBL2581 P07339 Cathepsin D 89.97% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.96% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.88% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.35% 94.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.73% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.61% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.32% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.01% 93.56%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.66% 97.53%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.33% 96.61%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.74% 94.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.36% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.54% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.71% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.75% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.27% 96.00%

Plants that contains it

Top
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.
Trillium erectum

Cross-Links

Top
PubChem 73299329
LOTUS LTS0040844
wikiData Q104936903