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6,11-Dihydroxy-7-(4-hydroxyphenyl)-10-[6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one

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 9fe3710e-6a73-4e47-9c33-19d3b5479045
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 6,11-dihydroxy-7-(4-hydroxyphenyl)-10-[6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one
SMILES (Canonical) C1C2C(C(OC3=C(C(=CC(=C23)OC1=O)O)C4C(C(OC5=C4C(=CC6=C5C7C(C(O6)(OC8=CC(=CC(=C78)O)O)C9=CC=C(C=C9)O)O)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O
SMILES (Isomeric) C1C2C(C(OC3=C(C(=CC(=C23)OC1=O)O)C4C(C(OC5=C4C(=CC6=C5C7C(C(O6)(OC8=CC(=CC(=C78)O)O)C9=CC=C(C=C9)O)O)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O
InChI InChI=1S/C47H36O16/c48-21-7-1-18(2-8-21)42-40(56)25-15-32(55)59-29-16-27(53)35(44(60-42)33(25)29)38-36-28(54)17-31-37(45(36)61-43(41(38)57)19-3-9-22(49)10-4-19)39-34-26(52)13-24(51)14-30(34)62-47(63-31,46(39)58)20-5-11-23(50)12-6-20/h1-14,16-17,25,38-43,46,48-54,56-58H,15H2
InChI Key MCMUZGMOFCNIGZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H36O16
Molecular Weight 856.80 g/mol
Exact Mass 856.20033506 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.27
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6,11-Dihydroxy-7-(4-hydroxyphenyl)-10-[6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8541 85.41%
Caco-2 - 0.8931 89.31%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6771 67.71%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.7980 79.80%
OATP1B3 inhibitior - 0.6366 63.66%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9577 95.77%
P-glycoprotein inhibitior + 0.7212 72.12%
P-glycoprotein substrate - 0.6236 62.36%
CYP3A4 substrate + 0.6672 66.72%
CYP2C9 substrate - 0.6039 60.39%
CYP2D6 substrate - 0.7674 76.74%
CYP3A4 inhibition - 0.7154 71.54%
CYP2C9 inhibition + 0.5323 53.23%
CYP2C19 inhibition - 0.6457 64.57%
CYP2D6 inhibition - 0.9617 96.17%
CYP1A2 inhibition - 0.9280 92.80%
CYP2C8 inhibition + 0.8207 82.07%
CYP inhibitory promiscuity - 0.8674 86.74%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6558 65.58%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8937 89.37%
Skin irritation - 0.5666 56.66%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.5237 52.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7944 79.44%
Micronuclear + 0.8459 84.59%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8271 82.71%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.4610 46.10%
Acute Oral Toxicity (c) II 0.3692 36.92%
Estrogen receptor binding + 0.7877 78.77%
Androgen receptor binding + 0.7990 79.90%
Thyroid receptor binding + 0.5739 57.39%
Glucocorticoid receptor binding + 0.5984 59.84%
Aromatase binding + 0.5248 52.48%
PPAR gamma + 0.7302 73.02%
Honey bee toxicity - 0.6843 68.43%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.8670 86.70%

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 99.49% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.64% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.88% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.47% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.40% 99.23%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.62% 90.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.41% 96.09%
CHEMBL2535 P11166 Glucose transporter 86.69% 98.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.42% 93.04%
CHEMBL236 P41143 Delta opioid receptor 84.93% 99.35%
CHEMBL4208 P20618 Proteasome component C5 83.96% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.68% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.38% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.78% 94.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.39% 95.48%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.19% 100.00%

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.
Arachniodes carvifolia

Cross-Links

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PubChem 14889237
LOTUS LTS0144133
wikiData Q105161301