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Shizukaol D

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 95987d31-f78c-4d8f-aec0-944903f5dcce
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5-(hydroxymethyl)-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-23-ylidene]propanoate
SMILES (Canonical) CC(=C1C2C3=C(CC4C25C(=C(C(=O)O5)CO)CC6C4(C7CC7C6COC(=O)C)C)C8CC8C3(C(C1=O)O)C)C(=O)OC
SMILES (Isomeric) C/C(=C/1\[C@H]2C3=C(C[C@@H]4[C@@]25C(=C(C(=O)O5)CO)C[C@@H]6[C@@]4([C@@H]7C[C@@H]7[C@H]6COC(=O)C)C)[C@H]8C[C@H]8[C@@]3([C@H](C1=O)O)C)/C(=O)OC
InChI InChI=1S/C33H38O9/c1-12(29(38)40-5)24-26-25-16(14-6-20(14)32(25,4)28(37)27(24)36)8-23-31(3)19-7-15(19)18(11-41-13(2)35)21(31)9-22-17(10-34)30(39)42-33(22,23)26/h14-15,18-21,23,26,28,34,37H,6-11H2,1-5H3/b24-12-/t14-,15-,18-,19-,20-,21+,23+,26+,28+,31+,32+,33+/m1/s1
InChI Key UEHIWILSQZCXQY-LWKKLXHHSA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C33H38O9
Molecular Weight 578.60 g/mol
Exact Mass 578.25158279 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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142279-42-3
CHEMBL3810102
CHEBI:69785
AKOS040762343
Q27138127
methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5-(hydroxymethyl)-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-23-ylidene]propanoate

2D Structure

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2D Structure of Shizukaol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9567 95.67%
Caco-2 - 0.7673 76.73%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7816 78.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8359 83.59%
OATP1B3 inhibitior + 0.9451 94.51%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6267 62.67%
P-glycoprotein inhibitior + 0.7112 71.12%
P-glycoprotein substrate + 0.6581 65.81%
CYP3A4 substrate + 0.7313 73.13%
CYP2C9 substrate - 0.8256 82.56%
CYP2D6 substrate - 0.9004 90.04%
CYP3A4 inhibition - 0.6461 64.61%
CYP2C9 inhibition - 0.8064 80.64%
CYP2C19 inhibition - 0.8018 80.18%
CYP2D6 inhibition - 0.9241 92.41%
CYP1A2 inhibition - 0.6927 69.27%
CYP2C8 inhibition + 0.6776 67.76%
CYP inhibitory promiscuity - 0.6175 61.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Danger 0.4435 44.35%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9219 92.19%
Skin irritation - 0.6086 60.86%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.6178 61.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5794 57.94%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8442 84.42%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.8233 82.33%
Acute Oral Toxicity (c) III 0.3918 39.18%
Estrogen receptor binding + 0.7863 78.63%
Androgen receptor binding + 0.7652 76.52%
Thyroid receptor binding - 0.5177 51.77%
Glucocorticoid receptor binding + 0.7474 74.74%
Aromatase binding + 0.7276 72.76%
PPAR gamma + 0.6544 65.44%
Honey bee toxicity - 0.6039 60.39%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9824 98.24%

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 99.04% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.81% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.22% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.13% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.07% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.41% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.79% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 92.71% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 90.38% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 87.92% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.94% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.17% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.81% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 85.41% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.97% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.58% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.77% 89.00%
CHEMBL5028 O14672 ADAM10 82.75% 97.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.53% 92.29%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.92% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.56% 96.90%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.05% 96.39%

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
Chloranthus fortunei
Chloranthus multistachys
Chloranthus serratus
Chloranthus spicatus
Lepidium apetalum

Cross-Links

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PubChem 70698151
NPASS NPC17938
ChEMBL CHEMBL3810102
LOTUS LTS0012134
wikiData Q27138127