1,3-Benzodioxole-5-nonanoic acid

Details

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Internal ID 362ef6e3-45f2-4001-b613-1097dd51a00e
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name 9-(1,3-benzodioxol-5-yl)nonanoic acid
SMILES (Canonical) C1OC2=C(O1)C=C(C=C2)CCCCCCCCC(=O)O
SMILES (Isomeric) C1OC2=C(O1)C=C(C=C2)CCCCCCCCC(=O)O
InChI InChI=1S/C16H22O4/c17-16(18)8-6-4-2-1-3-5-7-13-9-10-14-15(11-13)20-12-19-14/h9-11H,1-8,12H2,(H,17,18)
InChI Key ANLJDENCJSOZMI-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C16H22O4
Molecular Weight 278.34 g/mol
Exact Mass 278.15180918 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.77
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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834900-22-0
DTXSID30445162

2D Structure

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2D Structure of 1,3-Benzodioxole-5-nonanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9870 98.70%
Caco-2 + 0.6598 65.98%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8662 86.62%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.9438 94.38%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7914 79.14%
P-glycoprotein inhibitior - 0.7541 75.41%
P-glycoprotein substrate - 0.9452 94.52%
CYP3A4 substrate - 0.6151 61.51%
CYP2C9 substrate - 0.6165 61.65%
CYP2D6 substrate - 0.8162 81.62%
CYP3A4 inhibition - 0.7361 73.61%
CYP2C9 inhibition - 0.8570 85.70%
CYP2C19 inhibition - 0.7617 76.17%
CYP2D6 inhibition - 0.8729 87.29%
CYP1A2 inhibition + 0.5446 54.46%
CYP2C8 inhibition - 0.8590 85.90%
CYP inhibitory promiscuity - 0.8680 86.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5401 54.01%
Eye corrosion - 0.9614 96.14%
Eye irritation + 0.7721 77.21%
Skin irritation - 0.6864 68.64%
Skin corrosion - 0.8886 88.86%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7947 79.47%
Micronuclear - 0.7982 79.82%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.7134 71.34%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8014 80.14%
Acute Oral Toxicity (c) III 0.7764 77.64%
Estrogen receptor binding + 0.8116 81.16%
Androgen receptor binding + 0.6935 69.35%
Thyroid receptor binding + 0.7484 74.84%
Glucocorticoid receptor binding - 0.6977 69.77%
Aromatase binding + 0.6456 64.56%
PPAR gamma + 0.6053 60.53%
Honey bee toxicity - 0.9643 96.43%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8102 81.02%

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 97.12% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.67% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.33% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.68% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.22% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.87% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.94% 94.80%
CHEMBL5805 Q9NR97 Toll-like receptor 8 88.66% 96.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.88% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.82% 86.33%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 82.90% 98.00%
CHEMBL3401 O75469 Pregnane X receptor 82.90% 94.73%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.68% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.84% 95.56%
CHEMBL1781 P11387 DNA topoisomerase I 80.73% 97.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.63% 90.71%

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.
Peperomia heyneana

Cross-Links

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PubChem 10802552
LOTUS LTS0147862
wikiData Q82263507