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[17-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-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 3899271d-004a-4585-a451-ee17078e9d4f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name [17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILES (Canonical) CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(C(CC4C3CC=C5C4(C(=O)C=CC5)C)OC(=O)C)C)O)C
SMILES (Isomeric) CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(C(CC4C3CC=C5C4(C(=O)C=CC5)C)OC(=O)C)C)O)C
InChI InChI=1S/C30H40O6/c1-16-14-26(36-27(33)17(16)2)30(6,34)23-13-12-21-20-11-10-19-8-7-9-24(32)28(19,4)22(20)15-25(29(21,23)5)35-18(3)31/h7,9-10,20-23,25-26,34H,8,11-15H2,1-6H3
InChI Key OPBMWKKZPMWIGN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O6
Molecular Weight 496.60 g/mol
Exact Mass 496.28248899 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.86
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-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 + 0.9787 97.87%
Caco-2 - 0.6654 66.54%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8352 83.52%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.8919 89.19%
OATP1B3 inhibitior - 0.2192 21.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5624 56.24%
BSEP inhibitior + 0.9147 91.47%
P-glycoprotein inhibitior + 0.8065 80.65%
P-glycoprotein substrate + 0.5390 53.90%
CYP3A4 substrate + 0.7473 74.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9197 91.97%
CYP3A4 inhibition - 0.8096 80.96%
CYP2C9 inhibition - 0.9052 90.52%
CYP2C19 inhibition - 0.9000 90.00%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.5378 53.78%
CYP2C8 inhibition + 0.6637 66.37%
CYP inhibitory promiscuity - 0.9280 92.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6534 65.34%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9526 95.26%
Skin irritation + 0.6362 63.62%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis - 0.6274 62.74%
Human Ether-a-go-go-Related Gene inhibition + 0.8319 83.19%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.6948 69.48%
skin sensitisation - 0.8431 84.31%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.7763 77.63%
Acute Oral Toxicity (c) IV 0.6111 61.11%
Estrogen receptor binding + 0.8728 87.28%
Androgen receptor binding + 0.7021 70.21%
Thyroid receptor binding + 0.6131 61.31%
Glucocorticoid receptor binding + 0.8960 89.60%
Aromatase binding + 0.7346 73.46%
PPAR gamma + 0.7254 72.54%
Honey bee toxicity - 0.7418 74.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9901 99.01%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.95% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.59% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.33% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.91% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.98% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.75% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.19% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.82% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.22% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.86% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.28% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.93% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.88% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.29% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.87% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.60% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.17% 91.07%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.40% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.01% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163038242
LOTUS LTS0079713
wikiData Q105195955