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(8S,9S,10R,13S,14S,16S,17R)-17-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-16-hydroxy-10-methyl-2,7,8,9,11,13,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,12-dione

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 14b055cd-0d1f-48f2-a4be-3f40d02e5a79
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name (8S,9S,10R,13S,14S,16S,17R)-17-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-16-hydroxy-10-methyl-2,7,8,9,11,13,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H36O7/c1-12-13(2)25(32)34-23(12)24(31)27(4,33)22-19(29)10-16-15-9-8-14-6-5-7-20(30)26(14,3)17(15)11-18(28)21(16)22/h5-6,8,12-13,15-17,19,21-24,29,31,33H,7,9-11H2,1-4H3/t12-,13-,15+,16+,17+,19+,21-,22+,23?,24-,26+,27-/m1/s1
InChI Key ZCPFYCRCMWEACC-MFKBEBNFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H36O7
Molecular Weight 472.60 g/mol
Exact Mass 472.24610348 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8S,9S,10R,13S,14S,16S,17R)-17-[(1R,2R)-1-[(3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-16-hydroxy-10-methyl-2,7,8,9,11,13,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9551 95.51%
Caco-2 - 0.7901 79.01%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6975 69.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8734 87.34%
OATP1B3 inhibitior + 0.9611 96.11%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6100 61.00%
P-glycoprotein inhibitior - 0.5748 57.48%
P-glycoprotein substrate + 0.6619 66.19%
CYP3A4 substrate + 0.6913 69.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.7699 76.99%
CYP2C9 inhibition - 0.9089 90.89%
CYP2C19 inhibition - 0.9199 91.99%
CYP2D6 inhibition - 0.9423 94.23%
CYP1A2 inhibition - 0.8277 82.77%
CYP2C8 inhibition - 0.5935 59.35%
CYP inhibitory promiscuity - 0.9405 94.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Danger 0.4480 44.80%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9658 96.58%
Skin irritation + 0.5920 59.20%
Skin corrosion - 0.9061 90.61%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5327 53.27%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8149 81.49%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5751 57.51%
Acute Oral Toxicity (c) I 0.4629 46.29%
Estrogen receptor binding + 0.7631 76.31%
Androgen receptor binding + 0.7148 71.48%
Thyroid receptor binding + 0.5812 58.12%
Glucocorticoid receptor binding + 0.6912 69.12%
Aromatase binding + 0.5702 57.02%
PPAR gamma + 0.5270 52.70%
Honey bee toxicity - 0.7417 74.17%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5266 52.66%
Fish aquatic toxicity + 0.9859 98.59%

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 99.24% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.40% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.99% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.09% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 91.36% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.41% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.28% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.19% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.15% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 87.76% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 87.50% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 87.30% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.84% 96.95%
CHEMBL2581 P07339 Cathepsin D 86.58% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.30% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.99% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.69% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.50% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.43% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.75% 90.71%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 80.45% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.15% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.07% 97.21%

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.
Deprea subtriflora

Cross-Links

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PubChem 101236925
LOTUS LTS0016123
wikiData Q105371348