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Shizukaol 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 d5b2b126-ca6e-46dd-8ee8-e39989e91b45
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)CO)C)O
SMILES (Isomeric) C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)CO)C)O
InChI InChI=1S/C36H42O10/c1-7-14(2)30(40)45-13-35(43)22-10-21(22)33(4)23(35)11-20-18(12-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(5)26(17)27(36)25(28(38)29(34)39)15(3)31(41)44-6/h7,16,19,21-24,27,29,37,39,43H,8-13H2,1-6H3/b14-7+,25-15-/t16-,19-,21-,22+,23-,24+,27+,29+,33+,34+,35+,36+/m1/s1
InChI Key KDKIOCIPCJDWMT-ADSFGAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H42O10
Molecular Weight 634.70 g/mol
Exact Mass 634.27779753 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.51
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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142279-41-2
CHEMBL3809357
AKOS040762342
[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-2-methylbut-2-enoate
[(Z)-dihydroxy-(hydroxymethyl)-(2-methoxy-1-methyl-2-oxo-ethylidene)-dimethyl-dioxo-[?]yl]methyl (E)-2-methylbut-2-enoate

2D Structure

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2D Structure of Shizukaol C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9724 97.24%
Caco-2 - 0.8083 80.83%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7823 78.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8168 81.68%
OATP1B3 inhibitior + 0.9542 95.42%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9163 91.63%
P-glycoprotein inhibitior + 0.7694 76.94%
P-glycoprotein substrate + 0.6752 67.52%
CYP3A4 substrate + 0.7363 73.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9040 90.40%
CYP3A4 inhibition - 0.6241 62.41%
CYP2C9 inhibition - 0.8488 84.88%
CYP2C19 inhibition - 0.8722 87.22%
CYP2D6 inhibition - 0.9395 93.95%
CYP1A2 inhibition - 0.8412 84.12%
CYP2C8 inhibition + 0.6566 65.66%
CYP inhibitory promiscuity - 0.8485 84.85%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4897 48.97%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9200 92.00%
Skin irritation - 0.5961 59.61%
Skin corrosion - 0.9437 94.37%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4820 48.20%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8772 87.72%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.8456 84.56%
Acute Oral Toxicity (c) III 0.3848 38.48%
Estrogen receptor binding + 0.7946 79.46%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding - 0.5105 51.05%
Glucocorticoid receptor binding + 0.7721 77.21%
Aromatase binding + 0.7534 75.34%
PPAR gamma + 0.7519 75.19%
Honey bee toxicity - 0.5570 55.70%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9528 95.28%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.21% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 95.17% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 95.11% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.75% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 92.94% 98.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.89% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.19% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.77% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.29% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.80% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.66% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.41% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.36% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.94% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.85% 86.33%
CHEMBL5028 O14672 ADAM10 83.70% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.59% 91.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.36% 96.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.27% 95.83%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.79% 97.53%

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.
Actinidia chinensis var. deliciosa
Lepidium apetalum

Cross-Links

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PubChem 71591590
NPASS NPC220757
ChEMBL CHEMBL3809357