PlantaeDB Logo
Login Sign-up

[10-Acetyloxy-5-hydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-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

Top
Internal ID c93e009b-02e0-4271-ba2a-624f24c071dc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name [10-acetyloxy-5-hydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42O11/c1-12-7-20(42-29(37)16(12)11-33)13(2)24-19(36)8-17-23-18(9-22(30(17,24)5)39-14(3)34)31(6)27(40-15(4)35)25-21(41-25)10-32(31,38)28-26(23)43-28/h13,17-18,20-28,33,38H,7-11H2,1-6H3
InChI Key CMZIMZKSFDNMFM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H42O11
Molecular Weight 602.70 g/mol
Exact Mass 602.27271215 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.65
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [10-Acetyloxy-5-hydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9327 93.27%
Caco-2 - 0.8234 82.34%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6931 69.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8560 85.60%
OATP1B3 inhibitior + 0.9492 94.92%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8491 84.91%
P-glycoprotein inhibitior + 0.7028 70.28%
P-glycoprotein substrate + 0.6336 63.36%
CYP3A4 substrate + 0.7030 70.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9075 90.75%
CYP3A4 inhibition - 0.6489 64.89%
CYP2C9 inhibition - 0.8711 87.11%
CYP2C19 inhibition - 0.9204 92.04%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.8516 85.16%
CYP2C8 inhibition + 0.5468 54.68%
CYP inhibitory promiscuity - 0.9129 91.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6055 60.55%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.5179 51.79%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis + 0.5663 56.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4898 48.98%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5519 55.19%
skin sensitisation - 0.8647 86.47%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7330 73.30%
Acute Oral Toxicity (c) I 0.7786 77.86%
Estrogen receptor binding + 0.8036 80.36%
Androgen receptor binding + 0.7051 70.51%
Thyroid receptor binding - 0.5431 54.31%
Glucocorticoid receptor binding + 0.7555 75.55%
Aromatase binding + 0.7095 70.95%
PPAR gamma + 0.6745 67.45%
Honey bee toxicity - 0.6636 66.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9699 96.99%

Targets

Top

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.82% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.71% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.52% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 92.09% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.00% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 91.62% 97.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.80% 95.50%
CHEMBL2581 P07339 Cathepsin D 88.94% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.72% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.37% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.44% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.43% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.63% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.62% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 86.55% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.41% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.75% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.60% 91.07%
CHEMBL5028 O14672 ADAM10 81.69% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.46% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.08% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.73% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.30% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.21% 89.50%

Plants that contains it

Top
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

Top
PubChem 73235290
LOTUS LTS0010971
wikiData Q104965459