PlantaeDB Logo
Login Sign-up

Aragusterol 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 69b85ec4-ae55-4876-9d6a-fd2a6c8218e6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name (5S,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2R)-2-[(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl]oxiran-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46O4/c1-16-11-21(16)17(2)12-26(32)29(15-33-29)24-8-7-22-20-6-5-18-13-19(30)9-10-27(18,3)23(20)14-25(31)28(22,24)4/h16-18,20-26,31-32H,5-15H2,1-4H3/t16-,17-,18+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+/m1/s1
InChI Key YCRWRXLGZMMTJD-AHCXHDEUSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H46O4
Molecular Weight 458.70 g/mol
Exact Mass 458.33960994 g/mol
Topological Polar Surface Area (TPSA) 70.10 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.00
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

Top
CHEMBL161250
(5S,8R,9S,10S,12R,13S,14S,17S)-12-hydroxy-17-[(2R)-2-[(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl]oxiran-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

2D Structure

Top
2D Structure of Aragusterol A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9837 98.37%
Caco-2 - 0.6835 68.35%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7554 75.54%
OATP2B1 inhibitior - 0.5667 56.67%
OATP1B1 inhibitior + 0.8779 87.79%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7723 77.23%
BSEP inhibitior + 0.6557 65.57%
P-glycoprotein inhibitior - 0.5983 59.83%
P-glycoprotein substrate + 0.6811 68.11%
CYP3A4 substrate + 0.6921 69.21%
CYP2C9 substrate - 0.8214 82.14%
CYP2D6 substrate - 0.7632 76.32%
CYP3A4 inhibition - 0.6730 67.30%
CYP2C9 inhibition - 0.6949 69.49%
CYP2C19 inhibition - 0.8205 82.05%
CYP2D6 inhibition - 0.9606 96.06%
CYP1A2 inhibition - 0.7886 78.86%
CYP2C8 inhibition + 0.4609 46.09%
CYP inhibitory promiscuity - 0.9270 92.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6507 65.07%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9271 92.71%
Skin irritation - 0.5791 57.91%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.6988 69.88%
Human Ether-a-go-go-Related Gene inhibition - 0.4413 44.13%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8943 89.43%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7871 78.71%
Acute Oral Toxicity (c) III 0.3515 35.15%
Estrogen receptor binding + 0.5817 58.17%
Androgen receptor binding + 0.7726 77.26%
Thyroid receptor binding + 0.5768 57.68%
Glucocorticoid receptor binding + 0.7418 74.18%
Aromatase binding + 0.6819 68.19%
PPAR gamma - 0.4906 49.06%
Honey bee toxicity - 0.6946 69.46%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9274 92.74%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.18% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.85% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.85% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.02% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.61% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.53% 96.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.36% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.13% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.20% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.58% 85.11%
CHEMBL1871 P10275 Androgen Receptor 85.17% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.00% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.60% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.53% 85.14%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.45% 98.46%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.80% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 83.76% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.23% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.19% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.59% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.17% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.80% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.58% 89.00%

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 10950581
LOTUS LTS0036144
wikiData Q105346453