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Certonardosterol A3

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 dc132fda-3d65-4d1c-868d-d812cd08b8d7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,6S)-7-hydroxy-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-pentol
SMILES (Canonical) CC(CCCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)O)O)C)O)CO
SMILES (Isomeric) C[C@@H](CCC[C@@H](C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)C)O)CO
InChI InChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)17-12-19(30)24-25(17,3)11-9-21-26(4)10-8-18(29)23(32)22(26)20(31)13-27(21,24)33/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26+,27-/m0/s1
InChI Key MTSTUXPJLVKFMK-ASNYPYBWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H48O6
Molecular Weight 468.70 g/mol
Exact Mass 468.34508925 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-((2R,6S)-7-hydroxy-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-pentol
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,6S)-7-hydroxy-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-pentol
RefChem:124576
781646-85-3
CHEMBL456099

2D Structure

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2D Structure of Certonardosterol A3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9288 92.88%
Caco-2 - 0.7756 77.56%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5170 51.70%
OATP2B1 inhibitior - 0.5753 57.53%
OATP1B1 inhibitior + 0.9143 91.43%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7650 76.50%
BSEP inhibitior - 0.7505 75.05%
P-glycoprotein inhibitior - 0.6371 63.71%
P-glycoprotein substrate + 0.5834 58.34%
CYP3A4 substrate + 0.6987 69.87%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.7575 75.75%
CYP3A4 inhibition - 0.8841 88.41%
CYP2C9 inhibition - 0.8402 84.02%
CYP2C19 inhibition - 0.8611 86.11%
CYP2D6 inhibition - 0.9626 96.26%
CYP1A2 inhibition - 0.7628 76.28%
CYP2C8 inhibition - 0.7551 75.51%
CYP inhibitory promiscuity - 0.9575 95.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7440 74.40%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9236 92.36%
Skin irritation - 0.5374 53.74%
Skin corrosion - 0.9559 95.59%
Ames mutagenesis - 0.6778 67.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3749 37.49%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6736 67.36%
skin sensitisation - 0.8942 89.42%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8185 81.85%
Acute Oral Toxicity (c) III 0.6366 63.66%
Estrogen receptor binding + 0.6653 66.53%
Androgen receptor binding + 0.6362 63.62%
Thyroid receptor binding + 0.5632 56.32%
Glucocorticoid receptor binding + 0.6741 67.41%
Aromatase binding + 0.6567 65.67%
PPAR gamma + 0.5591 55.91%
Honey bee toxicity - 0.8654 86.54%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.8732 87.32%

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 99.36% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.35% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.98% 95.58%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.76% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.60% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 92.49% 98.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.42% 82.69%
CHEMBL2581 P07339 Cathepsin D 92.12% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 92.09% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.01% 92.86%
CHEMBL220 P22303 Acetylcholinesterase 90.70% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.94% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.06% 97.29%
CHEMBL4302 P08183 P-glycoprotein 1 88.69% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.85% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.82% 95.89%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 87.13% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.09% 96.77%
CHEMBL268 P43235 Cathepsin K 84.56% 96.85%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.53% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.36% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.72% 98.05%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.41% 89.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.08% 96.47%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.65% 95.36%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.54% 98.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.17% 93.00%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 81.94% 95.42%
CHEMBL236 P41143 Delta opioid receptor 81.64% 99.35%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.33% 95.00%
CHEMBL4581 P52732 Kinesin-like protein 1 81.26% 93.18%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 81.23% 88.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.21% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.18% 90.71%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.03% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.97% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 80.71% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 80.70% 98.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.21% 96.90%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.16% 96.00%

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 21589769
LOTUS LTS0049770
wikiData Q105171861