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Blattellastanoside 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

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Internal ID 720f18e1-2145-42a7-b5d3-d4df5be2f08c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (2R,3R,4S,5R,6R)-2-[[(2R,9R,15R,16R)-9-chloro-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H59ClO7/c1-7-20(18(2)3)9-8-19(4)22-10-11-23-21-16-27(36)35-31(43-35)25(13-15-34(35,6)24(21)12-14-33(22,23)5)41-32-30(40)29(39)28(38)26(17-37)42-32/h18-32,37-40H,7-17H2,1-6H3/t19-,20-,21?,22-,23?,24?,25?,26-,27-,28+,29+,30-,31?,32-,33-,34-,35?/m1/s1
InChI Key HAAIKLIMLBUYHH-YRIMARDTSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C35H59ClO7
Molecular Weight 627.30 g/mol
Exact Mass 626.3949319 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 5.28
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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149864-63-1
DTXSID70933795
6-Chloro-4,5-epoxystigmastan-3-yl hexopyranoside
beta-D-Glucopyranoside, (3beta,4beta,5beta,6alpha)-6-chloro-4,5-epoxystigmastan-3-yl

2D Structure

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2D Structure of Blattellastanoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8270 82.70%
Caco-2 - 0.8372 83.72%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5670 56.70%
OATP2B1 inhibitior - 0.5817 58.17%
OATP1B1 inhibitior + 0.8377 83.77%
OATP1B3 inhibitior + 0.8897 88.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.8554 85.54%
P-glycoprotein inhibitior + 0.6633 66.33%
P-glycoprotein substrate - 0.5391 53.91%
CYP3A4 substrate + 0.7430 74.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8327 83.27%
CYP3A4 inhibition - 0.9169 91.69%
CYP2C9 inhibition - 0.7087 70.87%
CYP2C19 inhibition - 0.7596 75.96%
CYP2D6 inhibition - 0.9036 90.36%
CYP1A2 inhibition - 0.8005 80.05%
CYP2C8 inhibition + 0.5969 59.69%
CYP inhibitory promiscuity - 0.8523 85.23%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8638 86.38%
Carcinogenicity (trinary) Non-required 0.6440 64.40%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9225 92.25%
Skin irritation - 0.7153 71.53%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6488 64.88%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.7471 74.71%
skin sensitisation - 0.8739 87.39%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7497 74.97%
Acute Oral Toxicity (c) III 0.4355 43.55%
Estrogen receptor binding + 0.6797 67.97%
Androgen receptor binding + 0.7506 75.06%
Thyroid receptor binding - 0.5465 54.65%
Glucocorticoid receptor binding + 0.5944 59.44%
Aromatase binding + 0.6576 65.76%
PPAR gamma + 0.6411 64.11%
Honey bee toxicity - 0.6015 60.15%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9698 96.98%

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 97.22% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.74% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.16% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.12% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 94.94% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.91% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.78% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.30% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 90.23% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.38% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.16% 92.86%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.14% 96.21%
CHEMBL2581 P07339 Cathepsin D 87.82% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.31% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.56% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.66% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.48% 93.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.68% 97.31%
CHEMBL4072 P07858 Cathepsin B 84.37% 93.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.16% 97.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.53% 94.23%
CHEMBL3837 P07711 Cathepsin L 83.30% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.19% 86.33%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.93% 96.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.92% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.68% 97.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.00% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.86% 92.78%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.47% 96.67%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.60% 98.05%
CHEMBL4581 P52732 Kinesin-like protein 1 80.01% 93.18%

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 197598
LOTUS LTS0144994
wikiData Q82909630