4-(6-Hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl)pentyl acetate

Details

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Internal ID 8bd3566c-f528-4b85-9329-3ad3a027e4f2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 4-(6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl)pentyl acetate
SMILES (Canonical) CC1C2C=C(C(CC2OC1=O)(C)O)C(C)CCCOC(=O)C
SMILES (Isomeric) CC1C2C=C(C(CC2OC1=O)(C)O)C(C)CCCOC(=O)C
InChI InChI=1S/C17H26O5/c1-10(6-5-7-21-12(3)18)14-8-13-11(2)16(19)22-15(13)9-17(14,4)20/h8,10-11,13,15,20H,5-7,9H2,1-4H3
InChI Key URCJMQGGAZJGGL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O5
Molecular Weight 310.40 g/mol
Exact Mass 310.17802393 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(6-Hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl)pentyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9858 98.58%
Caco-2 + 0.7052 70.52%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7431 74.31%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.8997 89.97%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6021 60.21%
BSEP inhibitior - 0.6236 62.36%
P-glycoprotein inhibitior - 0.6990 69.90%
P-glycoprotein substrate - 0.6191 61.91%
CYP3A4 substrate + 0.6430 64.30%
CYP2C9 substrate - 0.8262 82.62%
CYP2D6 substrate - 0.8723 87.23%
CYP3A4 inhibition - 0.7301 73.01%
CYP2C9 inhibition - 0.8294 82.94%
CYP2C19 inhibition - 0.9169 91.69%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.6126 61.26%
CYP2C8 inhibition - 0.9199 91.99%
CYP inhibitory promiscuity - 0.8841 88.41%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5757 57.57%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9166 91.66%
Skin irritation + 0.6113 61.13%
Skin corrosion - 0.9121 91.21%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7542 75.42%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8571 85.71%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6310 63.10%
Acute Oral Toxicity (c) III 0.5069 50.69%
Estrogen receptor binding - 0.5600 56.00%
Androgen receptor binding - 0.4820 48.20%
Thyroid receptor binding + 0.7084 70.84%
Glucocorticoid receptor binding - 0.5659 56.59%
Aromatase binding - 0.6521 65.21%
PPAR gamma - 0.7803 78.03%
Honey bee toxicity - 0.8922 89.22%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9621 96.21%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.80% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.58% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.30% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.78% 98.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.26% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.15% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.04% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.22% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.49% 93.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.19% 92.94%

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.
Pentanema britannicum

Cross-Links

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PubChem 72991140
LOTUS LTS0245800
wikiData Q105277665