9-(3,4-dihydroxyphenyl)-1-[3-[(1R)-1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonyl]-2,6-dihydroxyphenyl]nonan-1-one

Details

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Internal ID 6a79aa78-7d5d-4aed-ae00-ff0313e4e627
Taxonomy Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
IUPAC Name 9-(3,4-dihydroxyphenyl)-1-[3-[(1R)-1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonyl]-2,6-dihydroxyphenyl]nonan-1-one
SMILES (Canonical) C1=CC(=C(C(=C1)O)C(CCCCCCCCC2=CC(=C(C=C2)O)O)C3=C(C(=C(C=C3)O)C(=O)CCCCCCCCC4=CC(=C(C=C4)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C(=C1)O)[C@H](CCCCCCCCC2=CC(=C(C=C2)O)O)C3=C(C(=C(C=C3)O)C(=O)CCCCCCCCC4=CC(=C(C=C4)O)O)O)O
InChI InChI=1S/C42H52O9/c43-32-23-20-28(26-38(32)49)14-9-5-1-3-7-11-16-30(40-34(45)18-13-19-35(40)46)31-22-25-37(48)41(42(31)51)36(47)17-12-8-4-2-6-10-15-29-21-24-33(44)39(50)27-29/h13,18-27,30,43-46,48-51H,1-12,14-17H2/t30-/m1/s1
InChI Key WZPJUCRWKNGODO-SSEXGKCCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H52O9
Molecular Weight 700.90 g/mol
Exact Mass 700.36113323 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 11.70
Atomic LogP (AlogP) 9.59
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-(3,4-dihydroxyphenyl)-1-[3-[(1R)-1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonyl]-2,6-dihydroxyphenyl]nonan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8150 81.50%
Caco-2 - 0.8877 88.77%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8635 86.35%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.9151 91.51%
OATP1B3 inhibitior + 0.9579 95.79%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8173 81.73%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate - 0.6115 61.15%
CYP3A4 substrate + 0.5965 59.65%
CYP2C9 substrate - 0.8102 81.02%
CYP2D6 substrate - 0.8019 80.19%
CYP3A4 inhibition + 0.5785 57.85%
CYP2C9 inhibition + 0.5799 57.99%
CYP2C19 inhibition - 0.5854 58.54%
CYP2D6 inhibition - 0.8473 84.73%
CYP1A2 inhibition + 0.7322 73.22%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7063 70.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8223 82.23%
Carcinogenicity (trinary) Non-required 0.7051 70.51%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8950 89.50%
Skin irritation - 0.5974 59.74%
Skin corrosion - 0.8759 87.59%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6679 66.79%
Micronuclear - 0.6541 65.41%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation + 0.5093 50.93%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8080 80.80%
Acute Oral Toxicity (c) III 0.8154 81.54%
Estrogen receptor binding + 0.7365 73.65%
Androgen receptor binding + 0.8976 89.76%
Thyroid receptor binding - 0.5576 55.76%
Glucocorticoid receptor binding + 0.5566 55.66%
Aromatase binding + 0.5211 52.11%
PPAR gamma + 0.6518 65.18%
Honey bee toxicity - 0.8719 87.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5324 53.24%
Fish aquatic toxicity + 0.9757 97.57%

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 98.07% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.63% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.59% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.44% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.18% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.33% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.11% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.48% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.00% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.76% 86.33%
CHEMBL1255126 O15151 Protein Mdm4 86.14% 90.20%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.53% 94.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.99% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.91% 95.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.44% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.62% 96.37%
CHEMBL2535 P11166 Glucose transporter 80.93% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.63% 93.99%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.06% 93.81%

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.
Myristica gigantea
Myristica maingayi

Cross-Links

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PubChem 162973313
LOTUS LTS0104043
wikiData Q105323371