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[4-Hydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate

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 df004d6e-d343-41cf-8381-485b4bb67b3d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [4-hydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)OS(=O)(=O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)OS(=O)(=O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
InChI InChI=1S/C39H62O15S/c1-17-9-12-39(48-16-17)18(2)28-26(53-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)51-36-34(32(44)33(20(4)50-36)54-55(45,46)47)52-35-31(43)30(42)29(41)19(3)49-35/h7,17-20,22-36,40-44H,8-16H2,1-6H3,(H,45,46,47)
InChI Key OLKDMFRLDGBPQB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O15S
Molecular Weight 803.00 g/mol
Exact Mass 802.38094244 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 14
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 [4-Hydroxy-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-2-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8883 88.83%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4603 46.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8681 86.81%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7021 70.21%
BSEP inhibitior + 0.8054 80.54%
P-glycoprotein inhibitior + 0.7404 74.04%
P-glycoprotein substrate + 0.6132 61.32%
CYP3A4 substrate + 0.7540 75.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.9136 91.36%
CYP2C9 inhibition - 0.7835 78.35%
CYP2C19 inhibition - 0.7537 75.37%
CYP2D6 inhibition - 0.8699 86.99%
CYP1A2 inhibition - 0.7506 75.06%
CYP2C8 inhibition + 0.7440 74.40%
CYP inhibitory promiscuity - 0.8992 89.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.5098 50.98%
Eye corrosion - 0.9769 97.69%
Eye irritation - 0.9170 91.70%
Skin irritation - 0.7349 73.49%
Skin corrosion - 0.9033 90.33%
Ames mutagenesis - 0.8254 82.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7568 75.68%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8330 83.30%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7473 74.73%
Acute Oral Toxicity (c) III 0.5585 55.85%
Estrogen receptor binding + 0.7955 79.55%
Androgen receptor binding + 0.7323 73.23%
Thyroid receptor binding - 0.5768 57.68%
Glucocorticoid receptor binding + 0.6508 65.08%
Aromatase binding + 0.6744 67.44%
PPAR gamma + 0.7201 72.01%
Honey bee toxicity - 0.5401 54.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.9890 98.90%

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 98.04% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.34% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.22% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.69% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.09% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.97% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.77% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 90.49% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.79% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.61% 85.31%
CHEMBL3401 O75469 Pregnane X receptor 87.64% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.46% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.52% 94.00%
CHEMBL2581 P07339 Cathepsin D 85.45% 98.95%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.96% 94.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.99% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.08% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.06% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.07% 98.59%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.33% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.06% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.37% 95.50%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.28% 86.00%
CHEMBL1871 P10275 Androgen Receptor 80.21% 96.43%

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.
Ophiopogon japonicus

Cross-Links

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PubChem 131863897
LOTUS LTS0126900
wikiData Q105194003