PlantaeDB Logo
Login Sign-up

(1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-16-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-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

Top
Internal ID 27436cc1-4193-45de-a728-a12eab73f89b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-16-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-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)
SMILES (Isomeric)
InChI InChI=1S/C60H48O23/c61-24-6-1-20(2-7-24)54-51(76)48(42-34(70)14-25(62)15-40(42)79-54)45-36(72)18-37(73)46-50-47-41(82-60(59(50)78,83-58(45)46)23-5-10-29(65)33(69)13-23)19-38(74)44-49(52(77)55(81-57(44)47)22-4-9-28(64)32(68)12-22)43-35(71)17-30(66)26-16-39(75)53(80-56(26)43)21-3-8-27(63)31(67)11-21/h1-15,17-19,39,48-55,59,61-78H,16H2/t39-,48-,49+,50-,51-,52-,53-,54-,55-,59-,60-/m1/s1
InChI Key YLGXVZYJQMQMAZ-UKTWWWBFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C60H48O23
Molecular Weight 1137.00 g/mol
Exact Mass 1136.25863777 g/mol
Topological Polar Surface Area (TPSA) 410.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.99
H-Bond Acceptor 23
H-Bond Donor 18
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-16-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7002 70.02%
Caco-2 - 0.8724 87.24%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5149 51.49%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.8259 82.59%
OATP1B3 inhibitior + 0.8374 83.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9398 93.98%
P-glycoprotein inhibitior + 0.7289 72.89%
P-glycoprotein substrate + 0.5308 53.08%
CYP3A4 substrate + 0.6858 68.58%
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 + 0.8222 82.22%
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 - 0.8947 89.47%
Skin irritation - 0.6303 63.03%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8343 83.43%
Micronuclear + 0.7759 77.59%
Hepatotoxicity - 0.7250 72.50%
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 + 0.5708 57.08%
Acute Oral Toxicity (c) IV 0.5178 51.78%
Estrogen receptor binding + 0.7693 76.93%
Androgen receptor binding + 0.7797 77.97%
Thyroid receptor binding + 0.5824 58.24%
Glucocorticoid receptor binding + 0.5655 56.55%
Aromatase binding + 0.5681 56.81%
PPAR gamma + 0.7438 74.38%
Honey bee toxicity - 0.6231 62.31%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6700 67.00%
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 99.75% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.25% 83.82%
CHEMBL233 P35372 Mu opioid receptor 95.19% 97.93%
CHEMBL236 P41143 Delta opioid receptor 94.73% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.77% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.75% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.12% 89.00%
CHEMBL2535 P11166 Glucose transporter 89.73% 98.75%
CHEMBL2581 P07339 Cathepsin D 89.54% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.94% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 86.87% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.53% 99.15%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.38% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.69% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.87% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.58% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.02% 85.11%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.11% 96.37%

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.
Dicranopteris pedata

Cross-Links

Top
PubChem 16172234
LOTUS LTS0262035
wikiData Q105350123