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NCGC00380319-01_C22H33NO5_6,6,9a-Trimethyl-3-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-9-yl N-acetylvalinate

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 2b354eff-7c95-470e-9cd3-e595f5df924e
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl) 2-acetamido-3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H33NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h7,12,15-18H,8-11H2,1-6H3,(H,23,24)
InChI Key HZCZALMQVYCUGC-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C22H33NO5
Molecular Weight 391.50 g/mol
Exact Mass 391.23587315 g/mol
Topological Polar Surface Area (TPSA) 81.70 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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NCGC00380319-01_C22H33NO5_6,6,9a-Trimethyl-3-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-9-yl N-acetylvalinate

2D Structure

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2D Structure of NCGC00380319-01_C22H33NO5_6,6,9a-Trimethyl-3-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-9-yl N-acetylvalinate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 - 0.5227 52.27%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7111 71.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8791 87.91%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.7272 72.72%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5166 51.66%
P-glycoprotein inhibitior + 0.6104 61.04%
P-glycoprotein substrate - 0.5844 58.44%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9033 90.33%
CYP3A4 inhibition - 0.7570 75.70%
CYP2C9 inhibition - 0.6932 69.32%
CYP2C19 inhibition - 0.7047 70.47%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.7798 77.98%
CYP2C8 inhibition - 0.7038 70.38%
CYP inhibitory promiscuity - 0.5596 55.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5442 54.42%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9544 95.44%
Skin irritation - 0.7156 71.56%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4241 42.41%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5363 53.63%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.7605 76.05%
Acute Oral Toxicity (c) III 0.6879 68.79%
Estrogen receptor binding + 0.6648 66.48%
Androgen receptor binding + 0.6095 60.95%
Thyroid receptor binding + 0.6955 69.55%
Glucocorticoid receptor binding + 0.7459 74.59%
Aromatase binding + 0.5851 58.51%
PPAR gamma + 0.7327 73.27%
Honey bee toxicity - 0.7903 79.03%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5750 57.50%
Fish aquatic toxicity + 0.9927 99.27%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.89% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.39% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.37% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.94% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.28% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.70% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.82% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.70% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 88.56% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 87.70% 91.19%
CHEMBL5028 O14672 ADAM10 87.15% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.15% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.68% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.17% 91.07%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.75% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.74% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.41% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.64% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.50% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 81.43% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.08% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.93% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.81% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.25% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.18% 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.
There are no matching plants.

Cross-Links

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PubChem 75368727
LOTUS LTS0191969
wikiData Q104168538