PlantaeDB Logo
Login Sign-up

[6-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-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 d0a2d748-7d49-4528-ad35-099576c74db3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H40O8/c1-14-10-21(37-27(35)18(14)13-31)15(2)26-22(36-16(3)32)12-20-17-11-25-30(38-25)24(34)7-6-23(33)29(30,5)19(17)8-9-28(20,26)4/h6-7,15,17,19-22,24-26,31,34H,8-13H2,1-5H3
InChI Key AARHVRXNBQICMQ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H40O8
Molecular Weight 528.60 g/mol
Exact Mass 528.27231823 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8945 89.45%
Caco-2 - 0.7361 73.61%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7922 79.22%
OATP2B1 inhibitior - 0.7247 72.47%
OATP1B1 inhibitior + 0.8500 85.00%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6521 65.21%
BSEP inhibitior + 0.9693 96.93%
P-glycoprotein inhibitior + 0.7352 73.52%
P-glycoprotein substrate + 0.6281 62.81%
CYP3A4 substrate + 0.7443 74.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8986 89.86%
CYP3A4 inhibition - 0.8625 86.25%
CYP2C9 inhibition - 0.8535 85.35%
CYP2C19 inhibition - 0.9296 92.96%
CYP2D6 inhibition - 0.9474 94.74%
CYP1A2 inhibition - 0.7606 76.06%
CYP2C8 inhibition + 0.6065 60.65%
CYP inhibitory promiscuity - 0.8875 88.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6036 60.36%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9419 94.19%
Skin irritation + 0.5122 51.22%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.5248 52.48%
Human Ether-a-go-go-Related Gene inhibition + 0.6478 64.78%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5166 51.66%
skin sensitisation - 0.8942 89.42%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5552 55.52%
Acute Oral Toxicity (c) I 0.6644 66.44%
Estrogen receptor binding + 0.8256 82.56%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding + 0.5332 53.32%
Glucocorticoid receptor binding + 0.8537 85.37%
Aromatase binding + 0.7608 76.08%
PPAR gamma + 0.6978 69.78%
Honey bee toxicity - 0.6796 67.96%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9714 97.14%

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
CHEMBL2581 P07339 Cathepsin D 96.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.28% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.37% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.13% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.61% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.36% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.90% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.52% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.10% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.36% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 86.00% 97.79%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.55% 94.08%
CHEMBL5028 O14672 ADAM10 85.28% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.30% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.63% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 83.03% 90.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.26% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.09% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.71% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.62% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.37% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.54% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.11% 93.56%

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.
There are no matching plants.

Cross-Links

Top
PubChem 163047912
LOTUS LTS0000550
wikiData Q104908295