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10,13-Dimethyl-17-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,7,8,14,15-octol

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 78862a3c-48d8-4f25-b853-66e579dae0d1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 10,13-dimethyl-17-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,7,8,14,15-octol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H56O14/c1-5-15(45-27-23(38)22(37)21(36)18(13-33)46-27)7-6-14(2)16-12-20(35)32(44)28(16,3)11-9-19-29(4)10-8-17(34)24(39)31(29,43)26(41)25(40)30(19,32)42/h14-27,33-44H,5-13H2,1-4H3
InChI Key KBGOEOCCBXLFJU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H56O14
Molecular Weight 664.80 g/mol
Exact Mass 664.36700646 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -2.75
H-Bond Acceptor 14
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,13-Dimethyl-17-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,7,8,14,15-octol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7261 72.61%
Caco-2 - 0.8558 85.58%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5286 52.86%
OATP2B1 inhibitior - 0.5906 59.06%
OATP1B1 inhibitior + 0.8200 82.00%
OATP1B3 inhibitior + 0.9129 91.29%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7042 70.42%
BSEP inhibitior - 0.8606 86.06%
P-glycoprotein inhibitior + 0.6552 65.52%
P-glycoprotein substrate - 0.5561 55.61%
CYP3A4 substrate + 0.6829 68.29%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8352 83.52%
CYP3A4 inhibition - 0.7933 79.33%
CYP2C9 inhibition - 0.8672 86.72%
CYP2C19 inhibition - 0.8564 85.64%
CYP2D6 inhibition - 0.9563 95.63%
CYP1A2 inhibition - 0.8474 84.74%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9184 91.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7366 73.66%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9213 92.13%
Skin irritation - 0.6067 60.67%
Skin corrosion - 0.9509 95.09%
Ames mutagenesis - 0.7115 71.15%
Human Ether-a-go-go-Related Gene inhibition + 0.7722 77.22%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7281 72.81%
skin sensitisation - 0.9362 93.62%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9050 90.50%
Acute Oral Toxicity (c) I 0.3835 38.35%
Estrogen receptor binding + 0.6689 66.89%
Androgen receptor binding + 0.7616 76.16%
Thyroid receptor binding - 0.5536 55.36%
Glucocorticoid receptor binding - 0.4835 48.35%
Aromatase binding + 0.6220 62.20%
PPAR gamma + 0.6025 60.25%
Honey bee toxicity - 0.7565 75.65%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8543 85.43%

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
CHEMBL220 P22303 Acetylcholinesterase 98.25% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.90% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.17% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.38% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.75% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 89.25% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.92% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.09% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.82% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.47% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.55% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.33% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.49% 96.47%
CHEMBL237 P41145 Kappa opioid receptor 83.45% 98.10%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.35% 82.50%
CHEMBL221 P23219 Cyclooxygenase-1 83.10% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.55% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.41% 91.24%
CHEMBL1937 Q92769 Histone deacetylase 2 82.22% 94.75%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.09% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.96% 95.58%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.72% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.65% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.17% 92.62%
CHEMBL3837 P07711 Cathepsin L 80.15% 96.61%

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 75995750
LOTUS LTS0015758
wikiData Q105138200