PlantaeDB Logo
Login Sign-up

halityloside A

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

Top
Internal ID b40c87b9-1af8-49a9-bb36-ec44dab7a6b4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,4R,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-3,4,6,8,15,16-hexol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H70O15/c1-18(2)20(11-14-52-36-34(30(47)24(44)16-53-36)55-37-33(51-6)29(46)23(43)17-54-37)8-7-19(3)26-31(48)32(49)35-39(26,5)13-10-25-38(4)12-9-21(41)28(45)27(38)22(42)15-40(25,35)50/h18-37,41-50H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37+,38-,39-,40+/m1/s1
InChI Key FCUKJXYRAXFXFI-JZZVNLILSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H70O15
Molecular Weight 791.00 g/mol
Exact Mass 790.47147152 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.34
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 12

Synonyms

Top
(3S,4R,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-3,4,6,8,15,16-hexol
(3S,4R,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-3,4,6,8,15,16-hexol
(3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-((2R,5R)-5-(2-((2S,3S,4R,5S)-3-((2S,3R,4R,5R)-3,4-dihydroxy-5-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-3,4,6,8,15,16-hexol
(3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2S,3S,4R,5S)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-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-3,4,6,8,15,16-hexol
RefChem:145074
CHEMBL509736

2D Structure

Top
2D Structure of halityloside A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4763 47.63%
Caco-2 - 0.8793 87.93%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6679 66.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8736 87.36%
OATP1B3 inhibitior + 0.8950 89.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5307 53.07%
P-glycoprotein inhibitior + 0.7249 72.49%
P-glycoprotein substrate + 0.6701 67.01%
CYP3A4 substrate + 0.7363 73.63%
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 + 0.5852 58.52%
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 - 0.9136 91.36%
Skin irritation - 0.7287 72.87%
Skin corrosion - 0.9528 95.28%
Ames mutagenesis - 0.6278 62.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7767 77.67%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7010 70.10%
skin sensitisation - 0.9169 91.69%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8524 85.24%
Acute Oral Toxicity (c) I 0.5746 57.46%
Estrogen receptor binding + 0.7511 75.11%
Androgen receptor binding + 0.6802 68.02%
Thyroid receptor binding - 0.5838 58.38%
Glucocorticoid receptor binding - 0.4839 48.39%
Aromatase binding + 0.6276 62.76%
PPAR gamma + 0.6981 69.81%
Honey bee toxicity - 0.6865 68.65%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7639 76.39%

Targets

Top

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
CHEMBL240 Q12809 HERG 98.25% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.53% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.77% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.46% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.05% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.93% 91.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.38% 92.88%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 94.37% 87.16%
CHEMBL204 P00734 Thrombin 92.68% 96.01%
CHEMBL2581 P07339 Cathepsin D 92.26% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.59% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.97% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 90.80% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 88.48% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.31% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.27% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.81% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.10% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 85.95% 94.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.93% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.18% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 85.05% 83.82%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.69% 97.14%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.33% 95.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.12% 92.78%
CHEMBL4581 P52732 Kinesin-like protein 1 83.39% 93.18%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.38% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.44% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.18% 95.89%
CHEMBL233 P35372 Mu opioid receptor 80.78% 97.93%

Plants that contains it

Top
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

Top
PubChem 21674185
LOTUS LTS0108788
wikiData Q104993383