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(10,14-Diacetyloxy-3,13,22-trihydroxy-11,15,17,22-tetramethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-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 b49cccff-a5e7-4935-bdf7-1aa02dfad3e6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name (10,14-diacetyloxy-3,13,22-trihydroxy-11,15,17,22-tetramethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-25-yl) acetate
SMILES (Canonical) CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)O)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)C(C(=O)O2)(C)O
SMILES (Isomeric) CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)O)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)C(C(=O)O2)(C)O
InChI InChI=1S/C33H42O13/c1-10-8-15-20(33(7,41)30(40)46-15)18-19(10)32(6)22(27(18)42-11(2)34)17-21(25(39)28(32)43-12(3)35)31(5)14(23(37)24(17)38)9-16-26(45-16)29(31)44-13(4)36/h8,10,14,16-22,24-29,38-39,41H,9H2,1-7H3
InChI Key JCKZPCQDUVAISV-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H42O13
Molecular Weight 646.70 g/mol
Exact Mass 646.26254139 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.45
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10,14-Diacetyloxy-3,13,22-trihydroxy-11,15,17,22-tetramethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-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 + 0.9763 97.63%
Caco-2 - 0.8198 81.98%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7041 70.41%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.8274 82.74%
OATP1B3 inhibitior + 0.8937 89.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9407 94.07%
P-glycoprotein inhibitior + 0.7660 76.60%
P-glycoprotein substrate - 0.7550 75.50%
CYP3A4 substrate + 0.6858 68.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition - 0.8138 81.38%
CYP2C9 inhibition - 0.8944 89.44%
CYP2C19 inhibition - 0.8921 89.21%
CYP2D6 inhibition - 0.9289 92.89%
CYP1A2 inhibition - 0.8566 85.66%
CYP2C8 inhibition + 0.4566 45.66%
CYP inhibitory promiscuity - 0.7819 78.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.5182 51.82%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.6113 61.13%
Skin corrosion - 0.8936 89.36%
Ames mutagenesis - 0.5978 59.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5618 56.18%
Micronuclear + 0.5159 51.59%
Hepatotoxicity + 0.6533 65.33%
skin sensitisation - 0.7785 77.85%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5792 57.92%
Acute Oral Toxicity (c) I 0.3448 34.48%
Estrogen receptor binding + 0.7679 76.79%
Androgen receptor binding + 0.6876 68.76%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6597 65.97%
Aromatase binding + 0.6463 64.63%
PPAR gamma + 0.7218 72.18%
Honey bee toxicity - 0.6817 68.17%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5710 57.10%
Fish aquatic toxicity + 0.9614 96.14%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.31% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.40% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.02% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.33% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.32% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 91.19% 91.19%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.83% 81.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.68% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.63% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.05% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.41% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.14% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.42% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.41% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.82% 92.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.72% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.47% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.36% 85.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.32% 94.80%

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 5321584
NPASS NPC204724
LOTUS LTS0169342
wikiData Q105124921