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13-(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

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 27c1fb04-f49c-4390-86a8-a457896b5db0
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 13-(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI InChI=1S/C45H36O17/c46-19-5-1-16(2-6-19)41-39(57)37(34-28(54)14-24(50)21-13-30(56)40(59-42(21)34)17-3-7-22(48)25(51)9-17)35-29(55)15-32-36(43(35)60-41)38-33-27(53)11-20(47)12-31(33)61-45(62-32,44(38)58)18-4-8-23(49)26(52)10-18/h1-12,14-15,30,37-41,44,46-58H,13H2
InChI Key VHLRMFIKYQEKRY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H36O17
Molecular Weight 848.80 g/mol
Exact Mass 848.19524968 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.54
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13-(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7002 70.02%
Caco-2 - 0.8908 89.08%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5149 51.49%
OATP2B1 inhibitior - 0.7097 70.97%
OATP1B1 inhibitior + 0.8444 84.44%
OATP1B3 inhibitior + 0.8374 83.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9129 91.29%
P-glycoprotein inhibitior + 0.7217 72.17%
P-glycoprotein substrate - 0.5399 53.99%
CYP3A4 substrate + 0.6744 67.44%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate + 0.3672 36.72%
CYP3A4 inhibition - 0.9095 90.95%
CYP2C9 inhibition - 0.8939 89.39%
CYP2C19 inhibition - 0.8571 85.71%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.9758 97.58%
CYP2C8 inhibition + 0.8093 80.93%
CYP inhibitory promiscuity - 0.9554 95.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6019 60.19%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8880 88.80%
Skin irritation - 0.6303 63.03%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8408 84.08%
Micronuclear + 0.7759 77.59%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8144 81.44%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) IV 0.5178 51.78%
Estrogen receptor binding + 0.7880 78.80%
Androgen receptor binding + 0.7937 79.37%
Thyroid receptor binding + 0.6012 60.12%
Glucocorticoid receptor binding + 0.5913 59.13%
Aromatase binding + 0.5564 55.64%
PPAR gamma + 0.7496 74.96%
Honey bee toxicity - 0.6189 61.89%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.7943 79.43%

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 99.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.15% 96.09%
CHEMBL233 P35372 Mu opioid receptor 94.83% 97.93%
CHEMBL236 P41143 Delta opioid receptor 94.14% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.98% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 92.64% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.11% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 90.84% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.05% 94.45%
CHEMBL2535 P11166 Glucose transporter 86.84% 98.75%
CHEMBL2581 P07339 Cathepsin D 86.75% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.04% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.12% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.16% 90.93%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.05% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.69% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.18% 85.11%
CHEMBL4208 P20618 Proteasome component C5 80.06% 90.00%

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.
Dicranopteris pedata
Grevillea robusta
Pedicularis densispica
Rumex acetosa
Vaccinium arctostaphylos
Vaccinium dunalianum
Veronica turrilliana
Viburnum dilatatum
Viburnum wrightii

Cross-Links

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PubChem 14586201
LOTUS LTS0003787
wikiData Q105195493