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1-[2,4-Dihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-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 79353a96-a9a4-49e5-b136-daaaa826098e
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 1-[2,4-dihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol
SMILES (Canonical) CC1=CC2=C3C(=C1)C4=C(C=C(C=C4OC3(OC5=C2C=CC(=C5)O)C6=C(C(=C(C=C6)O)CCC(C)(C)O)O)C7=CC8=C(O7)C=C(C=C8)O)O
SMILES (Isomeric) CC1=CC2=C3C(=C1)C4=C(C=C(C=C4OC3(OC5=C2C=CC(=C5)O)C6=C(C(=C(C=C6)O)CCC(C)(C)O)O)C7=CC8=C(O7)C=C(C=C8)O)O
InChI InChI=1S/C39H32O9/c1-19-12-26-24-7-6-23(41)18-33(24)47-39(28-8-9-29(42)25(37(28)44)10-11-38(2,3)45)36(26)27(13-19)35-30(43)14-21(16-34(35)48-39)31-15-20-4-5-22(40)17-32(20)46-31/h4-9,12-18,40-45H,10-11H2,1-3H3
InChI Key DXRMPQWVXOWYBT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H32O9
Molecular Weight 644.70 g/mol
Exact Mass 644.20463259 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 7.96
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[2,4-Dihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9510 95.10%
Caco-2 - 0.8248 82.48%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7160 71.60%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.7779 77.79%
OATP1B3 inhibitior + 0.8791 87.91%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9782 97.82%
P-glycoprotein inhibitior + 0.8323 83.23%
P-glycoprotein substrate + 0.7796 77.96%
CYP3A4 substrate + 0.6926 69.26%
CYP2C9 substrate - 0.7838 78.38%
CYP2D6 substrate - 0.7280 72.80%
CYP3A4 inhibition - 0.8084 80.84%
CYP2C9 inhibition - 0.7611 76.11%
CYP2C19 inhibition - 0.8539 85.39%
CYP2D6 inhibition - 0.8838 88.38%
CYP1A2 inhibition - 0.7884 78.84%
CYP2C8 inhibition + 0.9126 91.26%
CYP inhibitory promiscuity - 0.6616 66.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4963 49.63%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8334 83.34%
Skin irritation - 0.7390 73.90%
Skin corrosion - 0.8987 89.87%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9213 92.13%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5167 51.67%
skin sensitisation - 0.8605 86.05%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8036 80.36%
Acute Oral Toxicity (c) I 0.4059 40.59%
Estrogen receptor binding + 0.8663 86.63%
Androgen receptor binding + 0.8307 83.07%
Thyroid receptor binding + 0.6555 65.55%
Glucocorticoid receptor binding + 0.8307 83.07%
Aromatase binding + 0.6762 67.62%
PPAR gamma + 0.8032 80.32%
Honey bee toxicity - 0.7743 77.43%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9683 96.83%

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 99.70% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.23% 99.15%
CHEMBL2581 P07339 Cathepsin D 96.16% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.68% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.14% 94.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 94.10% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.78% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.48% 96.95%
CHEMBL242 Q92731 Estrogen receptor beta 92.35% 98.35%
CHEMBL1914 P06276 Butyrylcholinesterase 91.35% 95.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 91.26% 90.93%
CHEMBL3401 O75469 Pregnane X receptor 91.09% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 90.50% 97.79%
CHEMBL4581 P52732 Kinesin-like protein 1 89.30% 93.18%
CHEMBL2337 P48067 Glycine transporter 1 88.78% 95.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.20% 95.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.05% 99.23%
CHEMBL4208 P20618 Proteasome component C5 86.96% 90.00%
CHEMBL1907 P15144 Aminopeptidase N 86.12% 93.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.88% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.68% 95.56%
CHEMBL1811 P34995 Prostanoid EP1 receptor 83.18% 95.71%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.56% 91.79%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.55% 96.39%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.37% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.11% 95.17%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 81.80% 94.67%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.77% 95.64%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.26% 96.67%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.08% 80.78%

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.
Sorocea bonplandii

Cross-Links

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PubChem 101685128
LOTUS LTS0199285
wikiData Q104991165