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(10,13,14-Triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacosa-2,18-dien-25-yl) acetate

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 3403b705-08dc-4a74-981a-3763404b8ff3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name (10,13,14-triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacosa-2,18-dien-25-yl) acetate
SMILES (Canonical) CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5=C(C(=O)C6CC7C(O7)C(C6(C5C(C4OC(=O)C)OC(=O)C)C)OC(=O)C)O)C)(C(C(=O)O2)(C)O)C
SMILES (Isomeric) CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5=C(C(=O)C6CC7C(O7)C(C6(C5C(C4OC(=O)C)OC(=O)C)C)OC(=O)C)O)C)(C(C(=O)O2)(C)O)C
InChI InChI=1S/C36H44O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,21-24,27-31,42,44H,11H2,1-9H3
InChI Key QREUCQIXJGQKSM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H44O14
Molecular Weight 700.70 g/mol
Exact Mass 700.27310607 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.25
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10,13,14-Triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacosa-2,18-dien-25-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9797 97.97%
Caco-2 - 0.8239 82.39%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7125 71.25%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8078 80.78%
OATP1B3 inhibitior + 0.9080 90.80%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9797 97.97%
P-glycoprotein inhibitior + 0.8239 82.39%
P-glycoprotein substrate - 0.7428 74.28%
CYP3A4 substrate + 0.7010 70.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8903 89.03%
CYP3A4 inhibition - 0.7900 79.00%
CYP2C9 inhibition - 0.8719 87.19%
CYP2C19 inhibition - 0.8738 87.38%
CYP2D6 inhibition - 0.9248 92.48%
CYP1A2 inhibition - 0.8251 82.51%
CYP2C8 inhibition + 0.5743 57.43%
CYP inhibitory promiscuity - 0.7314 73.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.5313 53.13%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.8926 89.26%
Skin irritation - 0.5912 59.12%
Skin corrosion - 0.9019 90.19%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6470 64.70%
Micronuclear + 0.5359 53.59%
Hepatotoxicity + 0.5817 58.17%
skin sensitisation - 0.7689 76.89%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7889 78.89%
Acute Oral Toxicity (c) I 0.3465 34.65%
Estrogen receptor binding + 0.7847 78.47%
Androgen receptor binding + 0.7433 74.33%
Thyroid receptor binding + 0.5651 56.51%
Glucocorticoid receptor binding + 0.7483 74.83%
Aromatase binding + 0.6932 69.32%
PPAR gamma + 0.7528 75.28%
Honey bee toxicity - 0.7322 73.22%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5502 55.02%
Fish aquatic toxicity + 0.9656 96.56%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.00% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.06% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.98% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.10% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.06% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.95% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.87% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.76% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.97% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.94% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.44% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.43% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.23% 100.00%
CHEMBL2039 P27338 Monoamine oxidase B 83.87% 92.51%
CHEMBL5255 O00206 Toll-like receptor 4 83.33% 92.50%
CHEMBL4208 P20618 Proteasome component C5 83.22% 90.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.16% 94.42%
CHEMBL3401 O75469 Pregnane X receptor 82.56% 94.73%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.53% 85.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.25% 96.77%

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.
Tacca plantaginea

Cross-Links

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PubChem 5321586
NPASS NPC229883
LOTUS LTS0198211
wikiData Q105226256