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Armatinol 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 249e9d64-ad03-49c0-bcdf-b5ff8cc9f6d2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O5/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27(33)30(34)16-22(32)11-14-29(30,17-35-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32-34H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30+/m1/s1
InChI Key LAVASOSSYAPADQ-WVMCKFTRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O5
Molecular Weight 490.70 g/mol
Exact Mass 490.36582469 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.26
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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((3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-13-methyl-17-((2R)-6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-10-yl)methyl acetate
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
RefChem:114107
745828-23-3
CHEMBL463369

2D Structure

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2D Structure of Armatinol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9651 96.51%
Caco-2 - 0.7233 72.33%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8206 82.06%
OATP2B1 inhibitior - 0.5698 56.98%
OATP1B1 inhibitior + 0.8242 82.42%
OATP1B3 inhibitior - 0.2247 22.47%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7818 78.18%
BSEP inhibitior + 0.9103 91.03%
P-glycoprotein inhibitior - 0.5420 54.20%
P-glycoprotein substrate + 0.5664 56.64%
CYP3A4 substrate + 0.7584 75.84%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8650 86.50%
CYP3A4 inhibition - 0.9165 91.65%
CYP2C9 inhibition - 0.6907 69.07%
CYP2C19 inhibition - 0.8354 83.54%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.8599 85.99%
CYP2C8 inhibition + 0.4465 44.65%
CYP inhibitory promiscuity - 0.9082 90.82%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7069 70.69%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9337 93.37%
Skin irritation + 0.5594 55.94%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis - 0.6707 67.07%
Human Ether-a-go-go-Related Gene inhibition - 0.3831 38.31%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6603 66.03%
skin sensitisation - 0.8489 84.89%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6363 63.63%
Acute Oral Toxicity (c) III 0.3821 38.21%
Estrogen receptor binding + 0.7791 77.91%
Androgen receptor binding + 0.7828 78.28%
Thyroid receptor binding + 0.5195 51.95%
Glucocorticoid receptor binding + 0.7159 71.59%
Aromatase binding + 0.6562 65.62%
PPAR gamma + 0.5726 57.26%
Honey bee toxicity - 0.6041 60.41%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9968 99.68%

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 99.60% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.97% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.52% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 96.17% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.74% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.45% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 93.31% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.25% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.13% 82.69%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.94% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.18% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.34% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 88.63% 91.19%
CHEMBL2581 P07339 Cathepsin D 88.10% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.31% 85.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.99% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.51% 92.62%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.45% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.32% 95.50%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 84.68% 91.65%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.41% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.30% 96.77%
CHEMBL1871 P10275 Androgen Receptor 84.14% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.00% 100.00%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 83.88% 99.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.68% 98.05%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.38% 89.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.98% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.62% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.20% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.64% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 80.41% 95.93%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.35% 98.33%

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 11386309
LOTUS LTS0182142
wikiData Q105148988