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11-(2,4-Dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-6,19-bis(4-hydroxyphenyl)-5,18-dioxapentacyclo[11.6.1.02,10.04,8.017,20]icosa-2,4(8),9,13(20),14,16-hexaene-9,15-diol

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

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Internal ID ec6dc548-e459-41e6-8074-c3b927672289
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 11-(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-6,19-bis(4-hydroxyphenyl)-5,18-dioxapentacyclo[11.6.1.02,10.04,8.017,20]icosa-2,4(8),9,13(20),14,16-hexaene-9,15-diol
SMILES (Canonical) C1C(C2=C(C3=C(C=C2C4C(OC5=CC(=CC1=C45)O)C6=CC=C(C=C6)O)OC(C3C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O)C9=C(C=C(C=C9)O)O
SMILES (Isomeric) C1C(C2=C(C3=C(C=C2C4C(OC5=CC(=CC1=C45)O)C6=CC=C(C=C6)O)OC(C3C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)O)C9=C(C=C(C=C9)O)O
InChI InChI=1S/C42H32O10/c43-23-5-1-19(2-6-23)41-36(21-11-26(46)15-27(47)12-21)39-34(52-41)18-31-37(40(39)50)30(29-10-9-25(45)16-32(29)49)14-22-13-28(48)17-33-35(22)38(31)42(51-33)20-3-7-24(44)8-4-20/h1-13,15-18,30,36,38,41-50H,14H2
InChI Key XIHCOJVIUYCWST-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H32O10
Molecular Weight 696.70 g/mol
Exact Mass 696.19954721 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 7.55
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-(2,4-Dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-6,19-bis(4-hydroxyphenyl)-5,18-dioxapentacyclo[11.6.1.02,10.04,8.017,20]icosa-2,4(8),9,13(20),14,16-hexaene-9,15-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9594 95.94%
Caco-2 - 0.8739 87.39%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6705 67.05%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior + 0.7814 78.14%
OATP1B3 inhibitior + 0.8267 82.67%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8873 88.73%
P-glycoprotein inhibitior + 0.7848 78.48%
P-glycoprotein substrate - 0.6235 62.35%
CYP3A4 substrate + 0.6400 64.00%
CYP2C9 substrate - 0.6025 60.25%
CYP2D6 substrate + 0.5974 59.74%
CYP3A4 inhibition + 0.6454 64.54%
CYP2C9 inhibition + 0.8972 89.72%
CYP2C19 inhibition + 0.8504 85.04%
CYP2D6 inhibition - 0.7290 72.90%
CYP1A2 inhibition + 0.8245 82.45%
CYP2C8 inhibition + 0.7685 76.85%
CYP inhibitory promiscuity + 0.9157 91.57%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.4298 42.98%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8376 83.76%
Skin irritation + 0.4923 49.23%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9182 91.82%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8189 81.89%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7648 76.48%
Acute Oral Toxicity (c) II 0.3871 38.71%
Estrogen receptor binding + 0.8089 80.89%
Androgen receptor binding + 0.7940 79.40%
Thyroid receptor binding + 0.6437 64.37%
Glucocorticoid receptor binding + 0.6358 63.58%
Aromatase binding - 0.5359 53.59%
PPAR gamma + 0.7511 75.11%
Honey bee toxicity - 0.8155 81.55%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9573 95.73%

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 98.73% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 94.09% 95.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.63% 97.09%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 93.49% 83.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.57% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 90.86% 94.73%
CHEMBL236 P41143 Delta opioid receptor 90.82% 99.35%
CHEMBL1951 P21397 Monoamine oxidase A 89.90% 91.49%
CHEMBL238 Q01959 Dopamine transporter 89.77% 95.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.47% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.27% 98.95%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 88.92% 96.42%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 88.20% 91.79%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.67% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.55% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.34% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.95% 95.89%
CHEMBL233 P35372 Mu opioid receptor 85.81% 97.93%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.33% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 83.99% 97.64%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.95% 85.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.18% 86.33%
CHEMBL3194 P02766 Transthyretin 82.91% 90.71%
CHEMBL2056 P21728 Dopamine D1 receptor 81.93% 91.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.90% 93.40%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.41% 96.39%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.11% 99.18%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.70% 99.09%

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.
Gnetum gnemon

Cross-Links

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PubChem 85111637
LOTUS LTS0040763
wikiData Q105328471