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11-(2,4-Dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-7,19-bis(4-hydroxyphenyl)-8,18-dioxapentacyclo[11.6.1.02,10.05,9.017,20]icosa-2,4,9,13(20),14,16-hexaene-4,15-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 ba646724-3232-4031-909b-ea841c5d0d57
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 11-(2,4-dihydroxyphenyl)-6-(3,5-dihydroxyphenyl)-7,19-bis(4-hydroxyphenyl)-8,18-dioxapentacyclo[11.6.1.02,10.05,9.017,20]icosa-2,4,9,13(20),14,16-hexaene-4,15-diol
SMILES (Canonical) C1C(C2=C3C(=C(C=C2C4C(OC5=CC(=CC1=C45)O)C6=CC=C(C=C6)O)O)C(C(O3)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)C9=C(C=C(C=C9)O)O
SMILES (Isomeric) C1C(C2=C3C(=C(C=C2C4C(OC5=CC(=CC1=C45)O)C6=CC=C(C=C6)O)O)C(C(O3)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)C9=C(C=C(C=C9)O)O
InChI InChI=1S/C42H32O10/c43-23-5-1-19(2-6-23)40-36(21-11-26(46)15-27(47)12-21)39-33(50)18-31-37(42(39)52-40)30(29-10-9-25(45)16-32(29)49)14-22-13-28(48)17-34-35(22)38(31)41(51-34)20-3-7-24(44)8-4-20/h1-13,15-18,30,36,38,40-41,43-50H,14H2
InChI Key IJDPECDFLDDGLP-UHFFFAOYSA-N
Popularity 0 references 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)-6-(3,5-dihydroxyphenyl)-7,19-bis(4-hydroxyphenyl)-8,18-dioxapentacyclo[11.6.1.02,10.05,9.017,20]icosa-2,4,9,13(20),14,16-hexaene-4,15-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 - 0.8670 86.70%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6705 67.05%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior + 0.8267 82.67%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9296 92.96%
P-glycoprotein inhibitior + 0.7882 78.82%
P-glycoprotein substrate - 0.5573 55.73%
CYP3A4 substrate + 0.6472 64.72%
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 + 0.7595 75.95%
CYP inhibitory promiscuity + 0.9157 91.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.4298 42.98%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8140 81.40%
Skin irritation + 0.4923 49.23%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9177 91.77%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8189 81.89%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7104 71.04%
Acute Oral Toxicity (c) II 0.3871 38.71%
Estrogen receptor binding + 0.8054 80.54%
Androgen receptor binding + 0.7959 79.59%
Thyroid receptor binding + 0.6543 65.43%
Glucocorticoid receptor binding + 0.6378 63.78%
Aromatase binding - 0.5603 56.03%
PPAR gamma + 0.7532 75.32%
Honey bee toxicity - 0.7762 77.62%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
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 98.14% 91.11%
CHEMBL236 P41143 Delta opioid receptor 96.41% 99.35%
CHEMBL233 P35372 Mu opioid receptor 93.58% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.40% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.98% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.72% 94.73%
CHEMBL217 P14416 Dopamine D2 receptor 91.33% 95.62%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 91.19% 83.14%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.60% 91.79%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 90.21% 96.42%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.75% 93.40%
CHEMBL238 Q01959 Dopamine transporter 89.02% 95.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.76% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.51% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.80% 93.99%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.39% 99.15%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.51% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.62% 95.89%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.53% 96.39%
CHEMBL240 Q12809 HERG 83.49% 89.76%
CHEMBL4040 P28482 MAP kinase ERK2 83.25% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.16% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.07% 89.00%
CHEMBL2056 P21728 Dopamine D1 receptor 81.30% 91.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.40% 86.33%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.37% 99.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.11% 99.18%
CHEMBL234 P35462 Dopamine D3 receptor 80.03% 90.48%

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 162888120
LOTUS LTS0051536
wikiData Q104667125