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halityloside B

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 a78359c9-4670-456f-b12a-e0489ed71b1c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H70O14/c1-19(2)21(11-14-51-36-34(30(46)26(44)17-52-36)54-37-33(50-6)29(45)25(43)18-53-37)8-7-20(3)28-31(47)32(48)35-39(28,5)13-10-27-38(4)12-9-22(41)15-23(38)24(42)16-40(27,35)49/h19-37,41-49H,7-18H2,1-6H3/t20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39-,40+/m1/s1
InChI Key LUQPNFAPDCHUPR-NGFLEQHHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C40H70O14
Molecular Weight 775.00 g/mol
Exact Mass 774.47655690 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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CHEMBL507915

2D Structure

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2D Structure of halityloside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4763 47.63%
Caco-2 - 0.8794 87.94%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6679 66.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8413 84.13%
OATP1B3 inhibitior + 0.8950 89.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5090 50.90%
P-glycoprotein inhibitior + 0.7217 72.17%
P-glycoprotein substrate + 0.6939 69.39%
CYP3A4 substrate + 0.7442 74.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8358 83.58%
CYP3A4 inhibition - 0.9680 96.80%
CYP2C9 inhibition - 0.8790 87.90%
CYP2C19 inhibition - 0.8772 87.72%
CYP2D6 inhibition - 0.9566 95.66%
CYP1A2 inhibition - 0.9223 92.23%
CYP2C8 inhibition + 0.6179 61.79%
CYP inhibitory promiscuity - 0.9740 97.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6637 66.37%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9141 91.41%
Skin irritation - 0.7287 72.87%
Skin corrosion - 0.9528 95.28%
Ames mutagenesis - 0.6178 61.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7410 74.10%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7010 70.10%
skin sensitisation - 0.9169 91.69%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8130 81.30%
Acute Oral Toxicity (c) I 0.5746 57.46%
Estrogen receptor binding + 0.7398 73.98%
Androgen receptor binding + 0.6866 68.66%
Thyroid receptor binding - 0.5909 59.09%
Glucocorticoid receptor binding - 0.4944 49.44%
Aromatase binding + 0.6277 62.77%
PPAR gamma + 0.6863 68.63%
Honey bee toxicity - 0.6639 66.39%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7639 76.39%

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
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.82% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.36% 94.45%
CHEMBL240 Q12809 HERG 97.36% 89.76%
CHEMBL204 P00734 Thrombin 96.91% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.14% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.06% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.99% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.76% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.56% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.63% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 91.06% 90.17%
CHEMBL233 P35372 Mu opioid receptor 89.24% 97.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.16% 91.07%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.89% 89.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.27% 92.62%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 86.70% 87.16%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.56% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.72% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.48% 97.28%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.06% 92.78%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 85.00% 95.00%
CHEMBL4581 P52732 Kinesin-like protein 1 84.71% 93.18%
CHEMBL1937 Q92769 Histone deacetylase 2 84.31% 94.75%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.70% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.42% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.01% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.72% 95.89%
CHEMBL2581 P07339 Cathepsin D 82.05% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.26% 85.31%
CHEMBL4040 P28482 MAP kinase ERK2 81.19% 83.82%

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 13990011
LOTUS LTS0198358
wikiData Q105157588