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Arthpyrone F

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 0a887ba0-e2fe-4216-abf3-cae590d5c3a6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
IUPAC Name (5aS,6R,7R,9aS)-4-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one
SMILES (Canonical) CC1CCC2C(C1)C=CC(C2C(=O)C3=C4C(=CNC3=O)C5(CCC(C(C5O4)O)O)O)C
SMILES (Isomeric) C[C@@H]1CC[C@@H]2[C@@H](C1)C=C[C@H]([C@H]2C(=O)C3=C4C(=CNC3=O)[C@]5(CC[C@H]([C@H]([C@@H]5O4)O)O)O)C
InChI InChI=1S/C24H31NO6/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)20(28)18-21-15(10-25-23(18)29)24(30)8-7-16(26)19(27)22(24)31-21/h4-5,10-14,16-17,19,22,26-27,30H,3,6-9H2,1-2H3,(H,25,29)/t11-,12-,13-,14-,16-,17-,19-,22+,24+/m1/s1
InChI Key ZBVSQEYSJDLSLO-PLTLZWSJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H31NO6
Molecular Weight 429.50 g/mol
Exact Mass 429.21513771 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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(5aS,6R,7R,9aS)-4-((1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-(1)benzofuro(3,2-c)pyridin-3-one
(5aS,6R,7R,9aS)-4-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]pyridin-3-one
RefChem:114288
CHEBI:213483
(5aS,6R,7R,9aS)-4-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-6,7,9a-trihydroxy-2,5a,6,7,8,9-hexahydro-[1]benzouro[3,2-c]pyridin-3-one

2D Structure

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2D Structure of Arthpyrone F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9492 94.92%
Caco-2 - 0.7359 73.59%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6824 68.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8318 83.18%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7430 74.30%
BSEP inhibitior - 0.7085 70.85%
P-glycoprotein inhibitior - 0.5390 53.90%
P-glycoprotein substrate + 0.5957 59.57%
CYP3A4 substrate + 0.6980 69.80%
CYP2C9 substrate - 0.5928 59.28%
CYP2D6 substrate - 0.8588 85.88%
CYP3A4 inhibition - 0.8972 89.72%
CYP2C9 inhibition - 0.8957 89.57%
CYP2C19 inhibition - 0.8093 80.93%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition + 0.5233 52.33%
CYP2C8 inhibition - 0.6218 62.18%
CYP inhibitory promiscuity - 0.9036 90.36%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4812 48.12%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9606 96.06%
Skin irritation - 0.7512 75.12%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4898 48.98%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8187 81.87%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8126 81.26%
Acute Oral Toxicity (c) III 0.4841 48.41%
Estrogen receptor binding + 0.7718 77.18%
Androgen receptor binding + 0.6940 69.40%
Thyroid receptor binding - 0.5830 58.30%
Glucocorticoid receptor binding + 0.7679 76.79%
Aromatase binding - 0.4829 48.29%
PPAR gamma + 0.5564 55.64%
Honey bee toxicity - 0.7680 76.80%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9354 93.54%

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 97.97% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.98% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.08% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.94% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.00% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.75% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.24% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.15% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.87% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.82% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.01% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.07% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.16% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.62% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.77% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.18% 93.03%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.54% 85.11%
CHEMBL2996 Q05655 Protein kinase C delta 80.30% 97.79%

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 139590617
LOTUS LTS0094055
wikiData Q105370875