CID 10487440

Details

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Internal ID aa4c1dca-75bd-4e68-b558-2117bd6e6e9a
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name 5-prop-2-enyl-1,3-benzodioxole
SMILES (Canonical) C=CCC1=CC2=C(C=C1)OCO2
SMILES (Isomeric) C=CC[14C]1=[14CH][14C]2=[14C]([14CH]=[14CH]1)OCO2
InChI InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2/i4+2,5+2,6+2,8+2,9+2,10+2
InChI Key ZMQAAUBTXCXRIC-LUBZLUIDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C10H10O2
Molecular Weight 174.14 g/mol
Exact Mass 174.0875315 g/mol
Topological Polar Surface Area (TPSA) 18.50 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.14
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 10487440

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 + 0.9107 91.07%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.4824 48.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9307 93.07%
OATP1B3 inhibitior + 0.9512 95.12%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8154 81.54%
P-glycoprotein inhibitior - 0.9789 97.89%
P-glycoprotein substrate - 0.9218 92.18%
CYP3A4 substrate - 0.6054 60.54%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate + 0.3915 39.15%
CYP3A4 inhibition - 0.6972 69.72%
CYP2C9 inhibition - 0.6333 63.33%
CYP2C19 inhibition + 0.6493 64.93%
CYP2D6 inhibition + 0.5435 54.35%
CYP1A2 inhibition + 0.8554 85.54%
CYP2C8 inhibition - 0.8292 82.92%
CYP inhibitory promiscuity + 0.7769 77.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Warning 0.5214 52.14%
Eye corrosion - 0.8602 86.02%
Eye irritation + 0.9878 98.78%
Skin irritation + 0.8622 86.22%
Skin corrosion + 0.5437 54.37%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5387 53.87%
Micronuclear - 0.5942 59.42%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation + 0.8527 85.27%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.6185 61.85%
Acute Oral Toxicity (c) III 0.8274 82.74%
Estrogen receptor binding - 0.6611 66.11%
Androgen receptor binding - 0.6093 60.93%
Thyroid receptor binding - 0.8225 82.25%
Glucocorticoid receptor binding - 0.9253 92.53%
Aromatase binding - 0.6569 65.69%
PPAR gamma - 0.7201 72.01%
Honey bee toxicity - 0.5767 57.67%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9162 91.62%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1293224 P10636 Microtubule-associated protein tau 70.8 nM
Potency
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2039 P27338 Monoamine oxidase B 97.71% 92.51%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.64% 94.45%
CHEMBL240 Q12809 HERG 95.34% 89.76%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 95.12% 94.80%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.07% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.73% 96.77%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.03% 93.40%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 88.80% 80.96%
CHEMBL2581 P07339 Cathepsin D 88.46% 98.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.62% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 84.47% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.39% 86.33%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 83.13% 93.24%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 83.11% 81.29%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.27% 85.30%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.76% 92.62%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.80% 86.00%
CHEMBL4208 P20618 Proteasome component C5 80.50% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.48% 95.56%

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.
Abrus melanospermus subsp. melanospermus
Asarum sieboldii
Cinnamomum camphora
Crocus sativus
Elsholtzia splendens
Forsythia suspensa
Juniperus scopulorum
Lycium chinense
Magnolia liliiflora
Magnolia salicifolia
Myristica fragrans
Ocimum basilicum
Zingiber officinale

Cross-Links

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PubChem 10487440
NPASS NPC235901