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Schisandilactone H

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 681d0e0f-eee1-4df7-901c-7f9cc30e4da3
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name (1R,3R,7R,9R,10S,13R,14R,15S,17R,18S,21S,22R,23R,25R,29R)-14,22,23-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-5,19,24,26-tetrone
SMILES (Canonical) CC1C2C(C3(C4C(C(=O)CC56CC78C(CCC5C(C4(O2)O6)O)C(OC7CC(=O)O8)(C)CO)(C(=O)C3(C)O)C)O)OC1=O
SMILES (Isomeric) C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](C(=O)C[C@]56C[C@@]78[C@@H](CC[C@@H]5[C@H]([C@@]4(O2)O6)O)[C@](O[C@@H]7CC(=O)O8)(C)CO)(C(=O)[C@]3(C)O)C)O)OC1=O
InChI InChI=1S/C29H36O13/c1-11-17-19(38-20(11)34)28(37)21-24(3,22(35)25(28,4)36)14(31)8-26-9-27-13(6-5-12(26)18(33)29(21,41-17)42-26)23(2,10-30)39-15(27)7-16(32)40-27/h11-13,15,17-19,21,30,33,36-37H,5-10H2,1-4H3/t11-,12+,13-,15+,17+,18+,19-,21+,23-,24-,25-,26-,27+,28-,29+/m0/s1
InChI Key QJLSZCHBNGDYBO-JVWCCWGQSA-N
Popularity 1 reference 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 -2.20
Atomic LogP (AlogP) -1.32
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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CHEMBL1215357

2D Structure

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2D Structure of Schisandilactone H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7184 71.84%
Caco-2 - 0.8234 82.34%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8101 81.01%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8532 85.32%
OATP1B3 inhibitior + 0.9236 92.36%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8072 80.72%
P-glycoprotein inhibitior + 0.6493 64.93%
P-glycoprotein substrate + 0.6578 65.78%
CYP3A4 substrate + 0.6961 69.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.8782 87.82%
CYP2C9 inhibition - 0.8859 88.59%
CYP2C19 inhibition - 0.8923 89.23%
CYP2D6 inhibition - 0.9696 96.96%
CYP1A2 inhibition - 0.8157 81.57%
CYP2C8 inhibition + 0.6032 60.32%
CYP inhibitory promiscuity - 0.9873 98.73%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6278 62.78%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9140 91.40%
Skin irritation - 0.6292 62.92%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5274 52.74%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.9349 93.49%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.7474 74.74%
Acute Oral Toxicity (c) III 0.3990 39.90%
Estrogen receptor binding + 0.7201 72.01%
Androgen receptor binding + 0.7623 76.23%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6661 66.61%
Aromatase binding + 0.7490 74.90%
PPAR gamma + 0.6491 64.91%
Honey bee toxicity - 0.7436 74.36%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8867 88.67%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.16% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.35% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.15% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.88% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 94.09% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.16% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 89.57% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.51% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.06% 97.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.41% 95.83%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.04% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.77% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.59% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.14% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.14% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.74% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.31% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.31% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 84.21% 92.97%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.15% 98.46%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.88% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.44% 99.23%
CHEMBL299 P17252 Protein kinase C alpha 81.01% 98.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.70% 93.99%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.24% 96.90%

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 46918833
LOTUS LTS0232054
wikiData Q105222750