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Physapubescin

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 14f894e5-44d1-4947-8ffb-e302909caa98
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [6-hydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate
SMILES (Canonical) CC(C1CC(C2C1(CCC3C2CC4C5(C3(C(=O)C=CC5O)C)O4)C)OC(=O)C)C6CC7(C(O7)(C(O6)O)C)C
SMILES (Isomeric) CC(C1CC(C2C1(CCC3C2CC4C5(C3(C(=O)C=CC5O)C)O4)C)OC(=O)C)C6CC7(C(O7)(C(O6)O)C)C
InChI InChI=1S/C30H42O8/c1-14(20-13-27(4)29(6,38-27)25(34)36-20)18-12-19(35-15(2)31)24-16-11-23-30(37-23)22(33)8-7-21(32)28(30,5)17(16)9-10-26(18,24)3/h7-8,14,16-20,22-25,33-34H,9-13H2,1-6H3
InChI Key QYJHRILRWPBICK-UHFFFAOYSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O8
Molecular Weight 530.60 g/mol
Exact Mass 530.28796829 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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CHEBI:187146
15-Acetoxy-5,6:22,26:24,25-triepoxy-4,26-dihydroxyergost-2-en-1-one, 9CI
[6-hydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate

2D Structure

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2D Structure of Physapubescin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8843 88.43%
Caco-2 - 0.7689 76.89%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7110 71.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8546 85.46%
OATP1B3 inhibitior + 0.8762 87.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8834 88.34%
P-glycoprotein inhibitior + 0.6747 67.47%
P-glycoprotein substrate + 0.6058 60.58%
CYP3A4 substrate + 0.7465 74.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8891 88.91%
CYP3A4 inhibition - 0.8889 88.89%
CYP2C9 inhibition - 0.9094 90.94%
CYP2C19 inhibition - 0.9019 90.19%
CYP2D6 inhibition - 0.9558 95.58%
CYP1A2 inhibition - 0.6402 64.02%
CYP2C8 inhibition + 0.5748 57.48%
CYP inhibitory promiscuity - 0.9601 96.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5981 59.81%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9457 94.57%
Skin irritation - 0.5275 52.75%
Skin corrosion - 0.8949 89.49%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6873 68.73%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8631 86.31%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5695 56.95%
Acute Oral Toxicity (c) I 0.3760 37.60%
Estrogen receptor binding + 0.7360 73.60%
Androgen receptor binding + 0.7580 75.80%
Thyroid receptor binding + 0.5495 54.95%
Glucocorticoid receptor binding + 0.7584 75.84%
Aromatase binding + 0.7777 77.77%
PPAR gamma + 0.6044 60.44%
Honey bee toxicity - 0.7145 71.45%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9791 97.91%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.10% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.19% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.70% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.26% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.20% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.69% 96.77%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.10% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.29% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.74% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.72% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.64% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.01% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.58% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.51% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.23% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.21% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.58% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.25% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.23% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.16% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.82% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.22% 93.04%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.67% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.57% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.54% 100.00%

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.
Physalis pubescens

Cross-Links

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PubChem 78077011
LOTUS LTS0172753
wikiData Q105230197