PlantaeDB Logo
Login Sign-up

6-Hydroxy-4-[8-[4-hydroxy-6-methyl-6-(4-methylheptan-3-yloxy)oxan-2-yl]-4,6-dimethylocta-2,6-dienylidene]-7-methylisochromen-1-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 294bf2e6-da27-4205-ae41-1467373729aa
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name 6-hydroxy-4-[8-[4-hydroxy-6-methyl-6-(4-methylheptan-3-yloxy)oxan-2-yl]-4,6-dimethylocta-2,6-dienylidene]-7-methylisochromen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H50O6/c1-8-11-24(5)32(9-2)40-34(7)20-27(35)18-28(39-34)15-14-23(4)16-22(3)12-10-13-26-21-38-33(37)30-17-25(6)31(36)19-29(26)30/h10,12-14,17,19,22,24,27-28,32,35-36H,8-9,11,15-16,18,20-21H2,1-7H3
InChI Key LOBDTACTUUQCPP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H50O6
Molecular Weight 554.80 g/mol
Exact Mass 554.36073931 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 7.90
Atomic LogP (AlogP) 7.66
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6-Hydroxy-4-[8-[4-hydroxy-6-methyl-6-(4-methylheptan-3-yloxy)oxan-2-yl]-4,6-dimethylocta-2,6-dienylidene]-7-methylisochromen-1-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9665 96.65%
Caco-2 - 0.7877 78.77%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8277 82.77%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8321 83.21%
OATP1B3 inhibitior + 0.9208 92.08%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9780 97.80%
P-glycoprotein inhibitior + 0.7942 79.42%
P-glycoprotein substrate + 0.6412 64.12%
CYP3A4 substrate + 0.7116 71.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8370 83.70%
CYP3A4 inhibition + 0.5915 59.15%
CYP2C9 inhibition - 0.8455 84.55%
CYP2C19 inhibition - 0.5275 52.75%
CYP2D6 inhibition - 0.8481 84.81%
CYP1A2 inhibition + 0.6584 65.84%
CYP2C8 inhibition + 0.6148 61.48%
CYP inhibitory promiscuity - 0.6284 62.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6810 68.10%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9236 92.36%
Skin irritation - 0.6823 68.23%
Skin corrosion - 0.9623 96.23%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4740 47.40%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8447 84.47%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6542 65.42%
Acute Oral Toxicity (c) III 0.4096 40.96%
Estrogen receptor binding + 0.8395 83.95%
Androgen receptor binding + 0.7007 70.07%
Thyroid receptor binding + 0.5175 51.75%
Glucocorticoid receptor binding + 0.7754 77.54%
Aromatase binding + 0.6922 69.22%
PPAR gamma + 0.7164 71.64%
Honey bee toxicity - 0.7442 74.42%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9957 99.57%

Targets

Top

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 99.25% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.23% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.49% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.26% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.75% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.63% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.09% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.81% 82.69%
CHEMBL1951 P21397 Monoamine oxidase A 90.73% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 90.66% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 89.44% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.08% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.73% 94.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.59% 97.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.22% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.02% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.64% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.50% 96.77%
CHEMBL2535 P11166 Glucose transporter 86.07% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.39% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.15% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.09% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.99% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.94% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.56% 92.88%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.16% 93.40%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.07% 98.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.55% 97.28%
CHEMBL4805 Q99572 P2X purinoceptor 7 81.44% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.30% 95.50%
CHEMBL230 P35354 Cyclooxygenase-2 81.13% 89.63%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 163061564
LOTUS LTS0202876
wikiData Q104171151