1-(2,6-Dihydroxyphenyl)-9-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-4,5-dihydroxyphenyl]nonan-1-one

Details

Top
Internal ID 6fddf35a-d5fd-4cb3-aa20-168d52682b4e
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenols
IUPAC Name 1-(2,6-dihydroxyphenyl)-9-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-4,5-dihydroxyphenyl]nonan-1-one
SMILES (Canonical) C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C(=C2)O)O)C3=CC(=C(C=C3CCCCCCCCC(=O)C4=C(C=CC=C4O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C(=C2)O)O)C3=CC(=C(C=C3CCCCCCCCC(=O)C4=C(C=CC=C4O)O)O)O)O
InChI InChI=1S/C42H50O10/c43-31(40-33(45)19-13-20-34(40)46)17-11-7-3-1-5-9-15-27-23-30(42(52)39(51)24-27)29-26-38(50)37(49)25-28(29)16-10-6-2-4-8-12-18-32(44)41-35(47)21-14-22-36(41)48/h13-14,19-26,45-52H,1-12,15-18H2
InChI Key HNNIOJRPGIZVSF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H50O10
Molecular Weight 714.80 g/mol
Exact Mass 714.34039779 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 11.10
Atomic LogP (AlogP) 9.31
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 21

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-(2,6-Dihydroxyphenyl)-9-[3-[2-[9-(2,6-dihydroxyphenyl)-9-oxononyl]-4,5-dihydroxyphenyl]-4,5-dihydroxyphenyl]nonan-1-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7574 75.74%
Caco-2 - 0.8708 87.08%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8772 87.72%
OATP2B1 inhibitior - 0.7116 71.16%
OATP1B1 inhibitior + 0.8779 87.79%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6930 69.30%
P-glycoprotein inhibitior + 0.7567 75.67%
P-glycoprotein substrate - 0.6403 64.03%
CYP3A4 substrate + 0.5695 56.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7995 79.95%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition + 0.5663 56.63%
CYP2C19 inhibition - 0.7543 75.43%
CYP2D6 inhibition - 0.8797 87.97%
CYP1A2 inhibition + 0.5908 59.08%
CYP2C8 inhibition + 0.6000 60.00%
CYP inhibitory promiscuity - 0.8046 80.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8166 81.66%
Carcinogenicity (trinary) Non-required 0.7049 70.49%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.8615 86.15%
Skin irritation - 0.6913 69.13%
Skin corrosion - 0.8805 88.05%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8080 80.80%
Micronuclear - 0.5841 58.41%
Hepatotoxicity - 0.5342 53.42%
skin sensitisation - 0.7390 73.90%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7049 70.49%
Acute Oral Toxicity (c) III 0.7187 71.87%
Estrogen receptor binding + 0.7201 72.01%
Androgen receptor binding + 0.7206 72.06%
Thyroid receptor binding - 0.5233 52.33%
Glucocorticoid receptor binding + 0.5729 57.29%
Aromatase binding + 0.5669 56.69%
PPAR gamma + 0.6964 69.64%
Honey bee toxicity - 0.8603 86.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5324 53.24%
Fish aquatic toxicity + 0.9872 98.72%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.96% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.17% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.64% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.11% 94.73%
CHEMBL5805 Q9NR97 Toll-like receptor 8 89.14% 96.25%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.19% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.74% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.00% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.30% 96.95%
CHEMBL3194 P02766 Transthyretin 85.16% 90.71%
CHEMBL2535 P11166 Glucose transporter 82.24% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.99% 93.99%
CHEMBL1255126 O15151 Protein Mdm4 80.46% 90.20%

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.
Myristica gigantea

Cross-Links

Top
PubChem 10349889
LOTUS LTS0269936
wikiData Q105030963