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(10,14-Diacetyloxy-4,5,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-3,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-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 391b4834-bca2-4451-853e-263b30fe0290
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name (10,14-diacetyloxy-4,5,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-3,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl) acetate
SMILES (Canonical) CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(C7C(O7)CC6(C(C5=O)O)O)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C
SMILES (Isomeric) CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(C7C(O7)CC6(C(C5=O)O)O)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C
InChI InChI=1S/C34H44O14/c1-11-9-16-31(6,33(8,42)29(41)48-16)21-18(11)30(5)19(23(21)39)17-20(25(44-12(2)35)27(30)45-13(3)36)32(7)28(46-14(4)37)24-15(47-24)10-34(32,43)26(40)22(17)38/h9,11,15,17-21,23-28,39-40,42-43H,10H2,1-8H3
InChI Key GOILZVXLRRKTKY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H44O14
Molecular Weight 676.70 g/mol
Exact Mass 676.27310607 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.04
H-Bond Acceptor 14
H-Bond Donor 4
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-4,5,22,25-tetrahydroxy-11,15,17,22,23-pentamethyl-3,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-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 + 0.9815 98.15%
Caco-2 - 0.8326 83.26%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6693 66.93%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.8574 85.74%
OATP1B3 inhibitior + 0.8925 89.25%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9169 91.69%
P-glycoprotein inhibitior + 0.7739 77.39%
P-glycoprotein substrate - 0.6283 62.83%
CYP3A4 substrate + 0.6868 68.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8680 86.80%
CYP3A4 inhibition - 0.7110 71.10%
CYP2C9 inhibition - 0.8943 89.43%
CYP2C19 inhibition - 0.8801 88.01%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.8866 88.66%
CYP2C8 inhibition + 0.4808 48.08%
CYP inhibitory promiscuity - 0.9350 93.50%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4177 41.77%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.6351 63.51%
Skin corrosion - 0.8939 89.39%
Ames mutagenesis + 0.5109 51.09%
Human Ether-a-go-go-Related Gene inhibition - 0.5683 56.83%
Micronuclear + 0.5159 51.59%
Hepatotoxicity + 0.6692 66.92%
skin sensitisation - 0.7845 78.45%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.7908 79.08%
Acute Oral Toxicity (c) III 0.3880 38.80%
Estrogen receptor binding + 0.7557 75.57%
Androgen receptor binding + 0.7488 74.88%
Thyroid receptor binding + 0.5376 53.76%
Glucocorticoid receptor binding + 0.6962 69.62%
Aromatase binding + 0.6836 68.36%
PPAR gamma + 0.7322 73.22%
Honey bee toxicity - 0.7064 70.64%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5850 58.50%
Fish aquatic toxicity + 0.9531 95.31%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.92% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.71% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.09% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.56% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.54% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.84% 95.56%
CHEMBL4208 P20618 Proteasome component C5 90.98% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.98% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.86% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.79% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.20% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 86.97% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.39% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.54% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.86% 92.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.95% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.56% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.33% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.26% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.36% 89.50%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.23% 86.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.11% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.01% 93.00%

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 chantrieri
Tacca plantaginea

Cross-Links

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PubChem 5321589
NPASS NPC36066
LOTUS LTS0242944
wikiData Q105014000