4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-yl]-2,6-dimethoxyphenol

Details

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Internal ID 0c91087f-fa07-477d-9d3b-3345a36becc1
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-yl]-2,6-dimethoxyphenol
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C2CCC3C2COC3C4=CC(=C(C(=C4)OC)O)OC
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)C2CCC3C2COC3C4=CC(=C(C(=C4)OC)O)OC
InChI InChI=1S/C23H28O7/c1-26-17-7-12(8-18(27-2)21(17)24)14-5-6-15-16(14)11-30-23(15)13-9-19(28-3)22(25)20(10-13)29-4/h7-10,14-16,23-25H,5-6,11H2,1-4H3
InChI Key HERNELJRDZIRJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H28O7
Molecular Weight 416.50 g/mol
Exact Mass 416.18350323 g/mol
Topological Polar Surface Area (TPSA) 86.60 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-yl]-2,6-dimethoxyphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 + 0.5390 53.90%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8621 86.21%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8413 84.13%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6030 60.30%
P-glycoprotein inhibitior + 0.6694 66.94%
P-glycoprotein substrate - 0.8237 82.37%
CYP3A4 substrate + 0.5000 50.00%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate + 0.5493 54.93%
CYP3A4 inhibition - 0.5468 54.68%
CYP2C9 inhibition + 0.6840 68.40%
CYP2C19 inhibition + 0.5993 59.93%
CYP2D6 inhibition - 0.8348 83.48%
CYP1A2 inhibition + 0.8066 80.66%
CYP2C8 inhibition + 0.6230 62.30%
CYP inhibitory promiscuity + 0.8250 82.50%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5665 56.65%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.7968 79.68%
Skin irritation - 0.8458 84.58%
Skin corrosion - 0.9666 96.66%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7644 76.44%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8732 87.32%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9151 91.51%
Acute Oral Toxicity (c) III 0.6045 60.45%
Estrogen receptor binding + 0.8046 80.46%
Androgen receptor binding + 0.6958 69.58%
Thyroid receptor binding + 0.7750 77.50%
Glucocorticoid receptor binding + 0.7557 75.57%
Aromatase binding - 0.6052 60.52%
PPAR gamma + 0.6399 63.99%
Honey bee toxicity - 0.8906 89.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9708 97.08%

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 98.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.42% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.21% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.47% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.65% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.99% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.77% 92.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.63% 89.62%
CHEMBL2581 P07339 Cathepsin D 82.23% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.14% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.97% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.89% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.85% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.44% 94.00%

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.
Aglaia odorata

Cross-Links

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PubChem 162904868
LOTUS LTS0011968
wikiData Q105027007