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schirubridilactone C

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 c67f8a13-db5e-485e-8c12-6d87aed15ab9
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name (1S,3R,3'S,7R,9R,10S,13S,15R,17S,18S,19S,21S,25S)-13-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone
SMILES (Canonical) CC1CC2(C3C(C(=O)C4(C3C5(O2)C(=O)C6(CCC7C(OC8C7(CC6(O5)CC4)OC(=O)C8)(C)CO)O)C)C)OC1=O
SMILES (Isomeric) C[C@H]1C[C@@]2([C@H]3[C@@H](C(=O)[C@@]4([C@H]3[C@@]5(O2)C(=O)[C@@]6(CC[C@H]7[C@](O[C@H]8[C@]7(C[C@@]6(O5)CC4)OC(=O)C8)(C)CO)O)C)C)OC1=O
InChI InChI=1S/C29H36O11/c1-13-10-28(38-21(13)33)18-14(2)20(32)23(3)7-8-25-11-26-15(24(4,12-30)36-16(26)9-17(31)37-26)5-6-27(25,35)22(34)29(39-25,40-28)19(18)23/h13-16,18-19,30,35H,5-12H2,1-4H3/t13-,14-,15-,16+,18-,19-,23-,24-,25-,26+,27+,28+,29+/m0/s1
InChI Key KWZAQNBIRDZLHQ-AIIWDFQCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H36O11
Molecular Weight 560.60 g/mol
Exact Mass 560.22576196 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.95
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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CHEMBL1076666
(2S,2aS,3S,4'S,4aS,6aS,7aR,10aR,12R,12aS,14aS,15aR,15bS)-14a-Hydroxy-12-(hydroxymethyl)-3,4',4a,12-tetramethyldecahydro-2aH,3'H,9H-spiro[6a,15a-epoxy-1,8,11-trioxacyclopenta[c]pentaleno[1',6':4,5,6]cycloocta[1,2-f]azulene-2,2'-furan]-4,5',9,15(3H,4'H,12H)-tetrone
(3'S,5S)-hydroxy-(hydroxymethyl)-3'-tetramethyl-spiro[[?]-5,5'-tetrahydrofuran]-2'-tetrone

2D Structure

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2D Structure of schirubridilactone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9193 91.93%
Caco-2 - 0.7590 75.90%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6708 67.08%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8417 84.17%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6967 69.67%
BSEP inhibitior + 0.9124 91.24%
P-glycoprotein inhibitior + 0.6672 66.72%
P-glycoprotein substrate + 0.5578 55.78%
CYP3A4 substrate + 0.7086 70.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8700 87.00%
CYP3A4 inhibition - 0.6807 68.07%
CYP2C9 inhibition - 0.8456 84.56%
CYP2C19 inhibition - 0.8955 89.55%
CYP2D6 inhibition - 0.9703 97.03%
CYP1A2 inhibition - 0.8209 82.09%
CYP2C8 inhibition + 0.6424 64.24%
CYP inhibitory promiscuity - 0.9857 98.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5300 53.00%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.5711 57.11%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4546 45.46%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6082 60.82%
skin sensitisation - 0.9376 93.76%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5759 57.59%
Acute Oral Toxicity (c) III 0.4206 42.06%
Estrogen receptor binding + 0.7548 75.48%
Androgen receptor binding + 0.7831 78.31%
Thyroid receptor binding + 0.5644 56.44%
Glucocorticoid receptor binding + 0.7735 77.35%
Aromatase binding + 0.7345 73.45%
PPAR gamma + 0.6477 64.77%
Honey bee toxicity - 0.7654 76.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8317 83.17%

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 98.74% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.07% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.84% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.72% 96.61%
CHEMBL2581 P07339 Cathepsin D 93.58% 98.95%
CHEMBL325 Q13547 Histone deacetylase 1 93.49% 95.92%
CHEMBL1937 Q92769 Histone deacetylase 2 92.65% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.55% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.65% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.18% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.43% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.27% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.63% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 82.08% 98.03%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.01% 89.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.75% 90.08%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.62% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.62% 95.56%
CHEMBL259 P32245 Melanocortin receptor 4 81.10% 95.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.06% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.52% 99.23%

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 rubriflora

Cross-Links

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PubChem 46186628
LOTUS LTS0270247
wikiData Q105147222