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Pisosteral

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 4b6549d8-4c78-4b94-9230-5876b0f2e260
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,3R,4S)-2-[(3S,4S,5R,10S,13R,14R,17R)-4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate
SMILES (Canonical) CC(C)C(=C)C(C(C(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C=O)O)C)C)C)OC(=O)C)O
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C)C)[C@H]([C@H](C(=C)C(C)C)O)OC(=O)C
InChI InChI=1S/C33H52O5/c1-19(2)20(3)28(37)29(38-22(5)35)21(4)23-12-16-33(9)25-10-11-26-30(6,24(25)13-17-32(23,33)8)15-14-27(36)31(26,7)18-34/h18-19,21,23,26-29,36-37H,3,10-17H2,1-2,4-9H3/t21-,23+,26+,27-,28-,29+,30+,31-,32+,33-/m0/s1
InChI Key KLEPQNPDFVXMQZ-IMPYHFLASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O5
Molecular Weight 528.80 g/mol
Exact Mass 528.38147475 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.42
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pisosteral

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 - 0.6324 63.24%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8479 84.79%
OATP2B1 inhibitior - 0.7116 71.16%
OATP1B1 inhibitior + 0.8178 81.78%
OATP1B3 inhibitior - 0.5242 52.42%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6353 63.53%
BSEP inhibitior + 0.8743 87.43%
P-glycoprotein inhibitior + 0.6625 66.25%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6899 68.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8472 84.72%
CYP3A4 inhibition - 0.7765 77.65%
CYP2C9 inhibition - 0.7727 77.27%
CYP2C19 inhibition - 0.8216 82.16%
CYP2D6 inhibition - 0.9549 95.49%
CYP1A2 inhibition - 0.7566 75.66%
CYP2C8 inhibition + 0.6688 66.88%
CYP inhibitory promiscuity - 0.9446 94.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6305 63.05%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9298 92.98%
Skin irritation + 0.6789 67.89%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4877 48.77%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7739 77.39%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.6023 60.23%
Acute Oral Toxicity (c) I 0.6375 63.75%
Estrogen receptor binding + 0.6825 68.25%
Androgen receptor binding + 0.7632 76.32%
Thyroid receptor binding + 0.5310 53.10%
Glucocorticoid receptor binding + 0.7527 75.27%
Aromatase binding + 0.7062 70.62%
PPAR gamma + 0.6060 60.60%
Honey bee toxicity - 0.6431 64.31%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.71% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.71% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.66% 98.95%
CHEMBL240 Q12809 HERG 93.03% 89.76%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.96% 85.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.48% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.45% 94.45%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 90.45% 92.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.20% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.19% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.44% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.88% 89.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.31% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 84.26% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.46% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.08% 95.89%
CHEMBL5028 O14672 ADAM10 82.50% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.80% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.53% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.21% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.15% 89.05%
CHEMBL221 P23219 Cyclooxygenase-1 80.85% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.63% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.50% 95.56%

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 139584583
LOTUS LTS0052374
wikiData Q77371834