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Kurilensoside D

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 47d9cd71-f6ac-476c-a860-0461f5857234
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (3S,4R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H66O14/c1-17(2)24(51-34-31(46)30(45)25(52-34)16-50-35-32(48-6)29(44)23(42)15-49-35)8-7-18(3)19-13-21(40)33-36(19,4)12-10-26-37(5)11-9-20(39)28(43)27(37)22(41)14-38(26,33)47/h17-35,39-47H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23-,24+,25+,26-,27?,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38+/m1/s1
InChI Key TYASOKZTTOQZLV-ZFYTUTLBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H66O14
Molecular Weight 746.90 g/mol
Exact Mass 746.44525677 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.05
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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CHEMBL451057

2D Structure

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2D Structure of Kurilensoside D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5880 58.80%
Caco-2 - 0.8782 87.82%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6939 69.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8537 85.37%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.6556 65.56%
P-glycoprotein inhibitior + 0.7151 71.51%
P-glycoprotein substrate + 0.6462 64.62%
CYP3A4 substrate + 0.7410 74.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8358 83.58%
CYP3A4 inhibition - 0.9542 95.42%
CYP2C9 inhibition - 0.8734 87.34%
CYP2C19 inhibition - 0.8729 87.29%
CYP2D6 inhibition - 0.9483 94.83%
CYP1A2 inhibition - 0.9265 92.65%
CYP2C8 inhibition + 0.5598 55.98%
CYP inhibitory promiscuity - 0.9625 96.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6110 61.10%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7220 72.20%
Skin corrosion - 0.9486 94.86%
Ames mutagenesis - 0.5978 59.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7831 78.31%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6658 66.58%
skin sensitisation - 0.9146 91.46%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9252 92.52%
Acute Oral Toxicity (c) I 0.6800 68.00%
Estrogen receptor binding + 0.7383 73.83%
Androgen receptor binding + 0.6746 67.46%
Thyroid receptor binding - 0.5974 59.74%
Glucocorticoid receptor binding - 0.4869 48.69%
Aromatase binding + 0.6539 65.39%
PPAR gamma + 0.6850 68.50%
Honey bee toxicity - 0.6563 65.63%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7973 79.73%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.61% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.61% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.05% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.65% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.66% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.48% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.72% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.35% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.13% 96.61%
CHEMBL1871 P10275 Androgen Receptor 88.17% 96.43%
CHEMBL5957 P21589 5'-nucleotidase 88.10% 97.78%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.64% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.31% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.19% 96.77%
CHEMBL2581 P07339 Cathepsin D 87.18% 98.95%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.00% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.94% 96.47%
CHEMBL4581 P52732 Kinesin-like protein 1 86.79% 93.18%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 86.44% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.43% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 86.27% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.75% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.55% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.41% 82.69%
CHEMBL220 P22303 Acetylcholinesterase 83.69% 94.45%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.53% 92.78%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 83.36% 99.00%
CHEMBL233 P35372 Mu opioid receptor 83.34% 97.93%
CHEMBL237 P41145 Kappa opioid receptor 82.94% 98.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.42% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.12% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.88% 97.28%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.74% 95.36%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.72% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.62% 96.90%
CHEMBL204 P00734 Thrombin 80.61% 96.01%

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.
There are no matching plants.

Cross-Links

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PubChem 44577233
LOTUS LTS0004410
wikiData Q105267207