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12,15-dihydroxy-9,9,18,20-tetramethyl-17-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,14,19-trione

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 0c6f5290-841f-4a8a-956b-08733404b0ec
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name 12,15-dihydroxy-9,9,18,20-tetramethyl-17-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,14,19-trione
SMILES (Canonical) CC1C(C2C(C1=O)(CCC34CC56C(CC(C3C(=O)C2(O4)O)O)C(OC5CC(=O)O6)(C)C)C)C7C=C(C(=O)O7)C
SMILES (Isomeric) CC1C(C2C(C1=O)(CCC34CC56C(CC(C3C(=O)C2(O4)O)O)C(OC5CC(=O)O6)(C)C)C)C7C=C(C(=O)O7)C
InChI InChI=1S/C29H36O10/c1-12-8-15(36-24(12)34)19-13(2)22(32)26(5)6-7-27-11-28-16(25(3,4)37-17(28)10-18(31)38-28)9-14(30)20(27)23(33)29(35,39-27)21(19)26/h8,13-17,19-21,30,35H,6-7,9-11H2,1-5H3
InChI Key ZGKJDYYLPOZZOD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O10
Molecular Weight 544.60 g/mol
Exact Mass 544.23084734 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12,15-dihydroxy-9,9,18,20-tetramethyl-17-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,14,19-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9738 97.38%
Caco-2 - 0.7924 79.24%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6632 66.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8211 82.11%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8663 86.63%
P-glycoprotein inhibitior + 0.7242 72.42%
P-glycoprotein substrate + 0.6073 60.73%
CYP3A4 substrate + 0.7135 71.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.7187 71.87%
CYP2C9 inhibition - 0.7592 75.92%
CYP2C19 inhibition - 0.8173 81.73%
CYP2D6 inhibition - 0.9518 95.18%
CYP1A2 inhibition - 0.6416 64.16%
CYP2C8 inhibition + 0.6453 64.53%
CYP inhibitory promiscuity - 0.9531 95.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4001 40.01%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9143 91.43%
Skin irritation + 0.5321 53.21%
Skin corrosion - 0.8952 89.52%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6145 61.45%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8098 80.98%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7947 79.47%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5758 57.58%
Acute Oral Toxicity (c) I 0.4884 48.84%
Estrogen receptor binding + 0.8186 81.86%
Androgen receptor binding + 0.7464 74.64%
Thyroid receptor binding + 0.5175 51.75%
Glucocorticoid receptor binding + 0.7383 73.83%
Aromatase binding + 0.7184 71.84%
PPAR gamma + 0.6685 66.85%
Honey bee toxicity - 0.7322 73.22%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9787 97.87%

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 98.41% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.97% 91.11%
CHEMBL325 Q13547 Histone deacetylase 1 96.51% 95.92%
CHEMBL1937 Q92769 Histone deacetylase 2 94.59% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.81% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.77% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.94% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.36% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.10% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.70% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.47% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.09% 97.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.02% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.84% 97.09%
CHEMBL2581 P07339 Cathepsin D 84.27% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.49% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.45% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.95% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.76% 93.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.75% 93.99%
CHEMBL299 P17252 Protein kinase C alpha 81.60% 98.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.25% 90.93%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.57% 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 lancifolia

Cross-Links

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PubChem 73068287
LOTUS LTS0041435
wikiData Q105375271