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17-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol

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 4a0ab1d4-c0b9-46a8-986b-64908a2650bc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 17-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H56O9/c1-15(2)23(40-30-29(39)28(38)24(14-33)41-30)7-6-16(3)19-13-22(36)25-17-12-21(35)26-27(37)20(34)9-11-31(26,4)18(17)8-10-32(19,25)5/h15-30,33-39H,6-14H2,1-5H3
InChI Key QCMLKBFJNBTXOO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H56O9
Molecular Weight 584.80 g/mol
Exact Mass 584.39243336 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 1.82
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,15-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8398 83.98%
Caco-2 - 0.8446 84.46%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6716 67.16%
OATP2B1 inhibitior - 0.5837 58.37%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6542 65.42%
BSEP inhibitior - 0.8887 88.87%
P-glycoprotein inhibitior - 0.4289 42.89%
P-glycoprotein substrate - 0.6437 64.37%
CYP3A4 substrate + 0.7264 72.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8203 82.03%
CYP3A4 inhibition - 0.7873 78.73%
CYP2C9 inhibition - 0.7803 78.03%
CYP2C19 inhibition - 0.8468 84.68%
CYP2D6 inhibition - 0.9542 95.42%
CYP1A2 inhibition - 0.8565 85.65%
CYP2C8 inhibition - 0.6459 64.59%
CYP inhibitory promiscuity - 0.9034 90.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6640 66.40%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9295 92.95%
Skin irritation - 0.6343 63.43%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6678 66.78%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9177 91.77%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7946 79.46%
Acute Oral Toxicity (c) I 0.4870 48.70%
Estrogen receptor binding + 0.6101 61.01%
Androgen receptor binding + 0.6725 67.25%
Thyroid receptor binding - 0.5695 56.95%
Glucocorticoid receptor binding - 0.4778 47.78%
Aromatase binding + 0.6015 60.15%
PPAR gamma + 0.5630 56.30%
Honey bee toxicity - 0.6264 62.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9199 91.99%

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 98.03% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.71% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 97.51% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 96.98% 98.10%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.94% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.05% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.52% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.49% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.97% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.75% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 88.99% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.93% 89.05%
CHEMBL2581 P07339 Cathepsin D 88.14% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.84% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.06% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.06% 92.86%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 85.03% 95.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.34% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.00% 95.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.97% 98.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.95% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.34% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.20% 93.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.10% 93.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.53% 97.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.50% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73837792
LOTUS LTS0022926
wikiData Q105218332