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Saturnispol D

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 c790c218-5705-4eb7-81ae-3cac644dd093
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione
SMILES (Canonical) CC12C(CC(C(=C(C=CC=CCO)O)C1=O)C(C2=O)(C)O)C3=CC=CC=C3
SMILES (Isomeric) C[C@@]12[C@@H](C[C@@H](C(=C(C=CC=CCO)O)C1=O)[C@@](C2=O)(C)O)C3=CC=CC=C3
InChI InChI=1S/C22H24O5/c1-21-15(14-9-5-3-6-10-14)13-16(22(2,27)20(21)26)18(19(21)25)17(24)11-7-4-8-12-23/h3-11,15-16,23-24,27H,12-13H2,1-2H3/t15-,16-,21+,22+/m0/s1
InChI Key ZUBZPOISGUHSQT-RZTYQLBFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H24O5
Molecular Weight 368.40 g/mol
Exact Mass 368.16237386 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.62
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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(1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione
(1R,3R,4S,5Z,7S)-5-((2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo(2.2.2)octane-2,6-dione
(1R,3R,4S,5Z,7S)-5-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione
(1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo(2.2.2)octane-2,6-dione
RefChem:181511
CHEBI:213813

2D Structure

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2D Structure of Saturnispol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9847 98.47%
Caco-2 - 0.6496 64.96%
Blood Brain Barrier - 0.5217 52.17%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8630 86.30%
OATP2B1 inhibitior - 0.7204 72.04%
OATP1B1 inhibitior + 0.8930 89.30%
OATP1B3 inhibitior + 0.9282 92.82%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8843 88.43%
BSEP inhibitior + 0.6570 65.70%
P-glycoprotein inhibitior - 0.6851 68.51%
P-glycoprotein substrate - 0.7207 72.07%
CYP3A4 substrate + 0.5967 59.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8842 88.42%
CYP3A4 inhibition - 0.8896 88.96%
CYP2C9 inhibition + 0.5096 50.96%
CYP2C19 inhibition - 0.6854 68.54%
CYP2D6 inhibition - 0.8331 83.31%
CYP1A2 inhibition - 0.6219 62.19%
CYP2C8 inhibition - 0.7328 73.28%
CYP inhibitory promiscuity - 0.6315 63.15%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8833 88.33%
Carcinogenicity (trinary) Non-required 0.7055 70.55%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9434 94.34%
Skin irritation - 0.7159 71.59%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6625 66.25%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5955 59.55%
skin sensitisation - 0.7163 71.63%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6208 62.08%
Acute Oral Toxicity (c) III 0.5940 59.40%
Estrogen receptor binding + 0.7309 73.09%
Androgen receptor binding + 0.6064 60.64%
Thyroid receptor binding + 0.5239 52.39%
Glucocorticoid receptor binding + 0.5799 57.99%
Aromatase binding + 0.6813 68.13%
PPAR gamma + 0.8157 81.57%
Honey bee toxicity - 0.9118 91.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9853 98.53%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.79% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.69% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 93.97% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.75% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.48% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.95% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.56% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.38% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.75% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.74% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.62% 99.23%

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 139590669
LOTUS LTS0256745
wikiData Q105383487