9-methoxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one

Details

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Internal ID 0e12f69f-96e5-475e-b5f4-c83857f79427
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name 9-methoxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
SMILES (Canonical) CC1C(CC23COC(=O)C2=CCCC3C1(C)CCC4CC(=O)OC4)OC
SMILES (Isomeric) CC1C(CC23COC(=O)C2=CCCC3C1(C)CCC4CC(=O)OC4)OC
InChI InChI=1S/C21H30O5/c1-13-16(24-3)10-21-12-26-19(23)15(21)5-4-6-17(21)20(13,2)8-7-14-9-18(22)25-11-14/h5,13-14,16-17H,4,6-12H2,1-3H3
InChI Key SCUXVSVJZSSYMR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H30O5
Molecular Weight 362.50 g/mol
Exact Mass 362.20932405 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.27
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-methoxy-7,8-dimethyl-7-[2-(5-oxooxolan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 + 0.5880 58.80%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8383 83.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8672 86.72%
OATP1B3 inhibitior + 0.9747 97.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.7577 75.77%
P-glycoprotein inhibitior - 0.4350 43.50%
P-glycoprotein substrate + 0.5223 52.23%
CYP3A4 substrate + 0.6585 65.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8992 89.92%
CYP3A4 inhibition - 0.7423 74.23%
CYP2C9 inhibition - 0.8973 89.73%
CYP2C19 inhibition - 0.8567 85.67%
CYP2D6 inhibition - 0.9334 93.34%
CYP1A2 inhibition - 0.8896 88.96%
CYP2C8 inhibition + 0.5223 52.23%
CYP inhibitory promiscuity - 0.8189 81.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4911 49.11%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9435 94.35%
Skin irritation - 0.6462 64.62%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4004 40.04%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5180 51.80%
skin sensitisation - 0.8799 87.99%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.8460 84.60%
Acute Oral Toxicity (c) III 0.6894 68.94%
Estrogen receptor binding + 0.8610 86.10%
Androgen receptor binding + 0.5974 59.74%
Thyroid receptor binding + 0.5352 53.52%
Glucocorticoid receptor binding + 0.8238 82.38%
Aromatase binding + 0.7312 73.12%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7553 75.53%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.7432 74.32%
Fish aquatic toxicity + 0.9908 99.08%

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 97.97% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.69% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.31% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.36% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.97% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.09% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.00% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.16% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.11% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.01% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.60% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.97% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.70% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.33% 96.00%

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.
Baccharis nitida

Cross-Links

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PubChem 162967379
LOTUS LTS0225885
wikiData Q105250421