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Dahliane J

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 44f57cd3-3572-4d02-96bd-0b8cd5a684c1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name [(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H30O5/c1-12(2)18-20(26)19(25)16-10-15-14(11-27-13(3)23)17(24)6-7-21(15,4)8-9-22(16,18)5/h10,12,17,24,26H,6-9,11H2,1-5H3/t17-,21-,22-/m0/s1
InChI Key SYXVMJQEQXBCIE-HSQYWUDLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H30O5
Molecular Weight 374.50 g/mol
Exact Mass 374.20932405 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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((3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo(f)azulen-9-yl)methyl acetate
((6S,8AR,10ar)-2,6-dihydroxy-8a,10a-dimethyl-3-oxo-1-(propan-2-yl)-3H,6H,7H,8H,8ah,9H,10H,10ah-cyclohexa(F)azulen-5-yl)methyl acetic acid
[(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[f]azulen-9-yl]methyl acetate
[(6S,8AR,10ar)-2,6-dihydroxy-8a,10a-dimethyl-3-oxo-1-(propan-2-yl)-3H,6H,7H,8H,8ah,9H,10H,10ah-cyclohexa[F]azulen-5-yl]methyl acetic acid
RefChem:130752
CHEBI:210576
[(3aR,5aR,8S)-2,8-dihydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-5,6,7,8-tetrahydro-4H-benzo[]azulen-9-yl]methyl acetate

2D Structure

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2D Structure of Dahliane J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9891 98.91%
Caco-2 + 0.6890 68.90%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8870 88.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8495 84.95%
OATP1B3 inhibitior + 0.9156 91.56%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6775 67.75%
BSEP inhibitior + 0.6290 62.90%
P-glycoprotein inhibitior - 0.5963 59.63%
P-glycoprotein substrate - 0.5502 55.02%
CYP3A4 substrate + 0.6475 64.75%
CYP2C9 substrate - 0.7791 77.91%
CYP2D6 substrate - 0.8982 89.82%
CYP3A4 inhibition - 0.8591 85.91%
CYP2C9 inhibition + 0.5265 52.65%
CYP2C19 inhibition - 0.8748 87.48%
CYP2D6 inhibition - 0.9513 95.13%
CYP1A2 inhibition - 0.8214 82.14%
CYP2C8 inhibition - 0.7019 70.19%
CYP inhibitory promiscuity - 0.9271 92.71%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6554 65.54%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8523 85.23%
Skin irritation + 0.5855 58.55%
Skin corrosion - 0.9566 95.66%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5797 57.97%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5109 51.09%
skin sensitisation - 0.8840 88.40%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6740 67.40%
Acute Oral Toxicity (c) III 0.4382 43.82%
Estrogen receptor binding + 0.5958 59.58%
Androgen receptor binding - 0.5283 52.83%
Thyroid receptor binding + 0.6921 69.21%
Glucocorticoid receptor binding + 0.7817 78.17%
Aromatase binding + 0.6221 62.21%
PPAR gamma + 0.5730 57.30%
Honey bee toxicity - 0.7905 79.05%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7150 71.50%
Fish aquatic toxicity + 0.9937 99.37%

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
CHEMBL2581 P07339 Cathepsin D 97.21% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.12% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.86% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.57% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 91.84% 98.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.88% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 90.46% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.68% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.01% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.67% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.47% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.94% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.53% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.45% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.79% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.55% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.94% 94.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.55% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.87% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.75% 91.07%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.87% 92.78%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.44% 97.28%

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 146683326
LOTUS LTS0157672
wikiData Q105263857