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13,22,23-Trihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone

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 af62ea17-333a-4567-bd26-2d7f1f92572f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name 13,22,23-trihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
SMILES (Canonical) CC1C2C(C3(C4C(CCC56CC78C(CCC5(C(=O)C4(O2)O6)O)C(OC7CC(=O)O8)(C)CO)(C(=O)C3(C)O)C)O)OC1=O
SMILES (Isomeric) CC1C2C(C3(C4C(CCC56CC78C(CCC5(C(=O)C4(O2)O6)O)C(OC7CC(=O)O8)(C)CO)(C(=O)C3(C)O)C)O)OC1=O
InChI InChI=1S/C29H36O13/c1-12-16-17(38-18(12)32)28(37)19-22(2,20(33)24(28,4)35)7-8-25-10-26-13(23(3,11-30)39-14(26)9-15(31)40-26)5-6-27(25,36)21(34)29(19,41-16)42-25/h12-14,16-17,19,30,35-37H,5-11H2,1-4H3
InChI Key ITOJIQSQGZOFLO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O13
Molecular Weight 592.60 g/mol
Exact Mass 592.21559120 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -1.17
H-Bond Acceptor 13
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 13,22,23-Trihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7765 77.65%
Caco-2 - 0.8039 80.39%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7617 76.17%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8631 86.31%
OATP1B3 inhibitior + 0.9198 91.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7911 79.11%
P-glycoprotein inhibitior + 0.6497 64.97%
P-glycoprotein substrate + 0.5814 58.14%
CYP3A4 substrate + 0.6878 68.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8784 87.84%
CYP3A4 inhibition - 0.8076 80.76%
CYP2C9 inhibition - 0.8975 89.75%
CYP2C19 inhibition - 0.9118 91.18%
CYP2D6 inhibition - 0.9702 97.02%
CYP1A2 inhibition - 0.8539 85.39%
CYP2C8 inhibition + 0.6166 61.66%
CYP inhibitory promiscuity - 0.9918 99.18%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6092 60.92%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.5724 57.24%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5500 55.00%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.9320 93.20%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.6404 64.04%
Acute Oral Toxicity (c) I 0.3702 37.02%
Estrogen receptor binding + 0.6924 69.24%
Androgen receptor binding + 0.7802 78.02%
Thyroid receptor binding + 0.5277 52.77%
Glucocorticoid receptor binding + 0.6925 69.25%
Aromatase binding + 0.7400 74.00%
PPAR gamma + 0.6479 64.79%
Honey bee toxicity - 0.7423 74.23%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8390 83.90%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.79% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.67% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.68% 96.61%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.55% 94.80%
CHEMBL1937 Q92769 Histone deacetylase 2 88.36% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.26% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.88% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.61% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.48% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.10% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.44% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.69% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.52% 97.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.37% 95.83%
CHEMBL299 P17252 Protein kinase C alpha 84.17% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.19% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.01% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.81% 97.79%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.25% 91.24%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.56% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.52% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.09% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.88% 93.03%

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 propinqua

Cross-Links

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PubChem 162885833
LOTUS LTS0275069
wikiData Q105120181