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Ponasterone C

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 087c940b-3a23-4ee5-b2a3-626f590244d0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H44O8/c1-14(2)17(28)11-21(31)25(5,33)20-7-9-26(34)16-10-22(32)27(35)13-19(30)18(29)12-24(27,4)15(16)6-8-23(20,26)3/h10,14-15,17-21,28-31,33-35H,6-9,11-13H2,1-5H3/t15-,17-,18-,19+,20-,21+,23+,24+,25+,26+,27+/m0/s1
InChI Key PXCOYCUFJMMDCP-CEPQAZHYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O8
Molecular Weight 496.60 g/mol
Exact Mass 496.30361836 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.82
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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Ponasterone C
VMC65WQM7J
26191-89-9
(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-Tetrahydroxy-10,13-dimethyl-17-((2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-6-one
UNII-VMC65WQM7J
(2beta,3beta,5beta,22R,24S)-2,3,5,14,20,22,24-Heptahydroxycholest-7-en-6-one
5beta-Cholest-7-en-6-one, 2beta,3beta,5,14,20,22,24-heptahydroxy-, (22R)-
Cholest-7-en-6-one, 2,3,5,14,20,22,24-heptahydroxy-, (2beta,3beta,5beta,22R,24S)-
(2.BETA.,3.BETA.,5.BETA.,22R,24S)-2,3,5,14,20,22,24-HEPTAHYDROXYCHOLEST-7-EN-6-ONE
5.BETA.-CHOLEST-7-EN-6-ONE, 2.BETA.,3.BETA.,5,14,20,22,24-HEPTAHYDROXY-, (22R)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ponasterone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.5936 59.36%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7639 76.39%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.9068 90.68%
OATP1B3 inhibitior + 0.8829 88.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6061 60.61%
P-glycoprotein inhibitior - 0.6772 67.72%
P-glycoprotein substrate - 0.5192 51.92%
CYP3A4 substrate + 0.6637 66.37%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition - 0.8669 86.69%
CYP2C9 inhibition - 0.8366 83.66%
CYP2C19 inhibition - 0.7655 76.55%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.9041 90.41%
CYP2C8 inhibition - 0.7555 75.55%
CYP inhibitory promiscuity - 0.8821 88.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6704 67.04%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9384 93.84%
Skin irritation + 0.6255 62.55%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4069 40.69%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5243 52.43%
skin sensitisation - 0.7756 77.56%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8664 86.64%
Acute Oral Toxicity (c) I 0.5472 54.72%
Estrogen receptor binding + 0.7688 76.88%
Androgen receptor binding + 0.7602 76.02%
Thyroid receptor binding + 0.6258 62.58%
Glucocorticoid receptor binding + 0.7444 74.44%
Aromatase binding + 0.6596 65.96%
PPAR gamma - 0.5279 52.79%
Honey bee toxicity - 0.8837 88.37%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9906 99.06%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.47% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.33% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.10% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.30% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.12% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.03% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.58% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.72% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.83% 97.14%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.87% 94.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.78% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.75% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.61% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.59% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.26% 90.17%
CHEMBL1871 P10275 Androgen Receptor 81.24% 96.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.21% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.61% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.17% 94.45%

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.
Blandfordia punicea
Lepidothamnus intermedius

Cross-Links

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PubChem 15249992
LOTUS LTS0274505
wikiData Q105216104