7a-[1-(7-Methoxy-1,3-benzodioxol-5-yl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one

Details

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Internal ID 1e55e0d0-a190-44ec-84a1-c88cfe7ded4a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name 7a-[1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILES (Canonical) CC(CC1=CC2=C(C(=C1)OC)OCO2)C34CC(C(=O)C=C3OCO4)CC=C
SMILES (Isomeric) CC(CC1=CC2=C(C(=C1)OC)OCO2)C34CC(C(=O)C=C3OCO4)CC=C
InChI InChI=1S/C21H24O6/c1-4-5-15-10-21(19(9-16(15)22)25-12-27-21)13(2)6-14-7-17(23-3)20-18(8-14)24-11-26-20/h4,7-9,13,15H,1,5-6,10-12H2,2-3H3
InChI Key WAOBWNFUAYREQD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H24O6
Molecular Weight 372.40 g/mol
Exact Mass 372.15728848 g/mol
Topological Polar Surface Area (TPSA) 63.20 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.39
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7a-[1-(7-Methoxy-1,3-benzodioxol-5-yl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one

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 + 0.6669 66.69%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7314 73.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8839 88.39%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6252 62.52%
P-glycoprotein inhibitior + 0.6086 60.86%
P-glycoprotein substrate - 0.5371 53.71%
CYP3A4 substrate + 0.6521 65.21%
CYP2C9 substrate - 0.8072 80.72%
CYP2D6 substrate - 0.8207 82.07%
CYP3A4 inhibition + 0.8812 88.12%
CYP2C9 inhibition - 0.7517 75.17%
CYP2C19 inhibition + 0.5760 57.60%
CYP2D6 inhibition - 0.8025 80.25%
CYP1A2 inhibition - 0.7431 74.31%
CYP2C8 inhibition - 0.5709 57.09%
CYP inhibitory promiscuity + 0.6609 66.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5009 50.09%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9351 93.51%
Skin irritation - 0.7543 75.43%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6517 65.17%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5908 59.08%
skin sensitisation - 0.6073 60.73%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.7039 70.39%
Acute Oral Toxicity (c) III 0.4024 40.24%
Estrogen receptor binding + 0.8109 81.09%
Androgen receptor binding + 0.5973 59.73%
Thyroid receptor binding - 0.5904 59.04%
Glucocorticoid receptor binding + 0.8326 83.26%
Aromatase binding + 0.5826 58.26%
PPAR gamma + 0.6269 62.69%
Honey bee toxicity + 0.5607 56.07%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.65% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.28% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.00% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.52% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 94.90% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.31% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.48% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.26% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.11% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.97% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.97% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.88% 85.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.48% 94.80%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.80% 85.30%
CHEMBL1255126 O15151 Protein Mdm4 83.09% 90.20%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.97% 95.71%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.74% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.72% 96.61%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.70% 89.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.26% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.16% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.84% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.51% 93.40%
CHEMBL4208 P20618 Proteasome component C5 80.33% 90.00%

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.
Ocotea bullata

Cross-Links

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PubChem 162845635
LOTUS LTS0274057
wikiData Q105300345