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(1R,13R,14S,21S)-3,14,21-trihydroxy-8,17-bis[2-(4-methoxyphenyl)ethyl]-9,12,16-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,4,7,10,15(20),17-hexaene-6,19-dione

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 48b9130f-82f7-40e7-ae1a-ccf7b54c83e2
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
IUPAC Name (1R,13R,14S,21S)-3,14,21-trihydroxy-8,17-bis[2-(4-methoxyphenyl)ethyl]-9,12,16-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,4,7,10,15(20),17-hexaene-6,19-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H32O10/c1-42-20-9-3-18(4-10-20)7-13-22-15-25(37)24-17-27(39)29-30-28-26(38)16-23(14-8-19-5-11-21(43-2)12-6-19)45-34(28)32(41)36(31(30)40)46-35(29)33(24)44-22/h3-6,9-12,15-17,30-32,36,39-41H,7-8,13-14H2,1-2H3/t30-,31-,32+,36+/m0/s1
InChI Key DHDWLZOYAPNQPI-FJLMOIIKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C36H32O10
Molecular Weight 624.60 g/mol
Exact Mass 624.19954721 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,13R,14S,21S)-3,14,21-trihydroxy-8,17-bis[2-(4-methoxyphenyl)ethyl]-9,12,16-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,4,7,10,15(20),17-hexaene-6,19-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7962 79.62%
Caco-2 - 0.8845 88.45%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7219 72.19%
OATP2B1 inhibitior - 0.5642 56.42%
OATP1B1 inhibitior + 0.8552 85.52%
OATP1B3 inhibitior + 0.9236 92.36%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7626 76.26%
P-glycoprotein inhibitior + 0.7976 79.76%
P-glycoprotein substrate + 0.5644 56.44%
CYP3A4 substrate + 0.6547 65.47%
CYP2C9 substrate - 0.5954 59.54%
CYP2D6 substrate - 0.7606 76.06%
CYP3A4 inhibition - 0.6078 60.78%
CYP2C9 inhibition - 0.6340 63.40%
CYP2C19 inhibition - 0.6062 60.62%
CYP2D6 inhibition - 0.6834 68.34%
CYP1A2 inhibition + 0.5717 57.17%
CYP2C8 inhibition + 0.7208 72.08%
CYP inhibitory promiscuity - 0.5623 56.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7095 70.95%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.9213 92.13%
Skin irritation - 0.8005 80.05%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.5472 54.72%
Human Ether-a-go-go-Related Gene inhibition + 0.8095 80.95%
Micronuclear + 0.5118 51.18%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8808 88.08%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8460 84.60%
Acute Oral Toxicity (c) III 0.7200 72.00%
Estrogen receptor binding + 0.7992 79.92%
Androgen receptor binding + 0.8440 84.40%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6406 64.06%
Aromatase binding - 0.5797 57.97%
PPAR gamma + 0.6867 68.67%
Honey bee toxicity - 0.7540 75.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.5135 51.35%

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
CHEMBL240 Q12809 HERG 99.14% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.67% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.05% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.26% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.71% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.29% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.47% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.38% 94.45%
CHEMBL2535 P11166 Glucose transporter 90.21% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.14% 93.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.88% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.86% 86.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.32% 94.00%
CHEMBL2581 P07339 Cathepsin D 86.96% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 86.09% 83.82%
CHEMBL3820 P35557 Hexokinase type IV 85.38% 91.96%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.75% 99.15%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.32% 93.65%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.20% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.97% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.58% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 82.14% 94.73%
CHEMBL4208 P20618 Proteasome component C5 81.99% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.63% 96.95%

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.
There are no matching plants.

Cross-Links

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PubChem 145958718
LOTUS LTS0061304
wikiData Q104979911