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N-[(3R,7R,10S,12S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-13-en-12-yl]acetamide

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 9f62cbe4-a450-4129-b884-2037d4d1ad74
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name N-[(3R,7R,10S,12S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-13-en-12-yl]acetamide
SMILES (Canonical) CC(=O)NC1CC2C(OC3C2(CC45C1=C(C6(O4)C7C(C8C(O6)C(C(=O)O8)(C)O)C(C(=O)C7(CC5)C)(C)O)O)OC(=O)C3)(C)C
SMILES (Isomeric) CC(=O)N[C@H]1C[C@@H]2[C@]3(CC45C1=C(C6(O4)[C@H]7[C@@H]([C@@H]8[C@H](O6)[C@@](C(=O)O8)(C)O)[C@@](C(=O)[C@]7(CC5)C)(C)O)O)[C@@H](CC(=O)O3)OC2(C)C
InChI InChI=1S/C31H39NO12/c1-12(33)32-13-9-14-25(2,3)41-15-10-16(34)42-30(14,15)11-29-8-7-26(4)20-18(27(5,38)23(26)36)19-22(28(6,39)24(37)40-19)43-31(20,44-29)21(35)17(13)29/h13-15,18-20,22,35,38-39H,7-11H2,1-6H3,(H,32,33)/t13-,14-,15+,18+,19+,20-,22-,26-,27+,28+,29?,30+,31?/m0/s1
InChI Key PYUNFEXAYKBOOH-YUUBCCISSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H39NO12
Molecular Weight 617.60 g/mol
Exact Mass 617.24722568 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP -1.80
Atomic LogP (AlogP) 0.48
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(3R,7R,10S,12S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-13-en-12-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9043 90.43%
Caco-2 - 0.8180 81.80%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6171 61.71%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8104 81.04%
OATP1B3 inhibitior + 0.9512 95.12%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6322 63.22%
BSEP inhibitior + 0.8717 87.17%
P-glycoprotein inhibitior + 0.6966 69.66%
P-glycoprotein substrate + 0.7300 73.00%
CYP3A4 substrate + 0.7173 71.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.9013 90.13%
CYP2C9 inhibition - 0.8146 81.46%
CYP2C19 inhibition - 0.8279 82.79%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.8340 83.40%
CYP2C8 inhibition + 0.7052 70.52%
CYP inhibitory promiscuity - 0.8501 85.01%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4296 42.96%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.6845 68.45%
Skin corrosion - 0.8993 89.93%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6046 60.46%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5832 58.32%
skin sensitisation - 0.8231 82.31%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.8145 81.45%
Acute Oral Toxicity (c) III 0.5142 51.42%
Estrogen receptor binding + 0.7207 72.07%
Androgen receptor binding + 0.7579 75.79%
Thyroid receptor binding + 0.5466 54.66%
Glucocorticoid receptor binding + 0.7064 70.64%
Aromatase binding + 0.7446 74.46%
PPAR gamma + 0.7179 71.79%
Honey bee toxicity - 0.6919 69.19%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5883 58.83%
Fish aquatic toxicity + 0.9363 93.63%

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 99.57% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.13% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.73% 99.23%
CHEMBL259 P32245 Melanocortin receptor 4 89.65% 95.38%
CHEMBL340 P08684 Cytochrome P450 3A4 88.53% 91.19%
CHEMBL217 P14416 Dopamine D2 receptor 88.42% 95.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.60% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.71% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.52% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.34% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.18% 96.90%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.84% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.45% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.39% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.88% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 80.52% 98.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.30% 100.00%

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.
Schisandra sphenanthera

Cross-Links

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PubChem 163189897
LOTUS LTS0267972
wikiData Q105216799