PlantaeDB Logo
Login Sign-up

7,13-bis(3,4-dihydroxyphenyl)-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-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

Top
Internal ID 1643e0b7-80f5-4572-9569-4f8f81255aad
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 7,13-bis(3,4-dihydroxyphenyl)-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC5=C(C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)C(=C34)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC5=C(C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)C(=C34)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-30-35(39(36)57)37(40(58)42(60-30)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-29(56)41(61-43(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-42,44,46-59H,12H2
InChI Key SOKYHUMNMVKLJW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C45H36O18
Molecular Weight 864.80 g/mol
Exact Mass 864.19016430 g/mol
Topological Polar Surface Area (TPSA) 320.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.24
H-Bond Acceptor 18
H-Bond Donor 14
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 7,13-bis(3,4-dihydroxyphenyl)-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-3,6,17,19,21-pentol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7002 70.02%
Caco-2 - 0.8891 88.91%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5149 51.49%
OATP2B1 inhibitior - 0.7095 70.95%
OATP1B1 inhibitior + 0.9023 90.23%
OATP1B3 inhibitior + 0.8374 83.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8816 88.16%
P-glycoprotein inhibitior + 0.7159 71.59%
P-glycoprotein substrate - 0.5565 55.65%
CYP3A4 substrate + 0.6699 66.99%
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 + 0.8109 81.09%
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 - 0.8896 88.96%
Skin irritation - 0.6303 63.03%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8266 82.66%
Micronuclear + 0.7759 77.59%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8144 81.44%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6599 65.99%
Acute Oral Toxicity (c) IV 0.5178 51.78%
Estrogen receptor binding + 0.7976 79.76%
Androgen receptor binding + 0.7815 78.15%
Thyroid receptor binding + 0.5916 59.16%
Glucocorticoid receptor binding + 0.5816 58.16%
Aromatase binding + 0.5639 56.39%
PPAR gamma + 0.7484 74.84%
Honey bee toxicity - 0.6828 68.28%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.7943 79.43%

Targets

Top

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 99.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.47% 96.09%
CHEMBL233 P35372 Mu opioid receptor 96.26% 97.93%
CHEMBL1951 P21397 Monoamine oxidase A 95.23% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.30% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.22% 89.00%
CHEMBL236 P41143 Delta opioid receptor 91.54% 99.35%
CHEMBL1929 P47989 Xanthine dehydrogenase 89.66% 96.12%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.87% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.84% 94.45%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.72% 96.37%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.67% 85.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.37% 94.62%
CHEMBL4040 P28482 MAP kinase ERK2 84.79% 83.82%
CHEMBL2581 P07339 Cathepsin D 84.11% 98.95%
CHEMBL4208 P20618 Proteasome component C5 83.63% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.00% 95.89%
CHEMBL2535 P11166 Glucose transporter 81.52% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.29% 95.56%
CHEMBL3194 P02766 Transthyretin 81.16% 90.71%

Plants that contains it

Top
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.
Pavetta owariensis

Cross-Links

Top
PubChem 163039626
LOTUS LTS0256103
wikiData Q105257010