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Hexaricin H

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 0f15c52e-048b-44c0-abc5-d9e6fb08c434
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H20O10/c1-9(28)6-10-7-11-8-14(30)18-19(15(11)23(32)16(10)27(35)36)25(34)20-21(26(18)37-2)24(33)17-12(22(20)31)4-3-5-13(17)29/h3-5,7,14,29-30,32,34H,6,8H2,1-2H3,(H,35,36)/t14-/m1/s1
InChI Key IKBVYLJFSULGQO-CQSZACIVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H20O10
Molecular Weight 504.40 g/mol
Exact Mass 504.10564683 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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(6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
(11R)-2,5,11,17-Tetrahydroxy-13-methoxy-15,22-dioxo-7-(2-oxopropyl)pentacyclo(12.8.0.0,.0,.0,)docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaene-6-carboxylate
(11R)-2,5,11,17-Tetrahydroxy-13-methoxy-15,22-dioxo-7-(2-oxopropyl)pentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaene-6-carboxylate
(6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo(a)tetracene-2-carboxylic acid
RefChem:146280
CHEMBL4205659
CHEBI:210416

2D Structure

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2D Structure of Hexaricin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9461 94.61%
Caco-2 - 0.8064 80.64%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.7572 75.72%
OATP2B1 inhibitior + 0.5717 57.17%
OATP1B1 inhibitior + 0.8862 88.62%
OATP1B3 inhibitior + 0.9181 91.81%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8699 86.99%
P-glycoprotein inhibitior - 0.4504 45.04%
P-glycoprotein substrate + 0.5455 54.55%
CYP3A4 substrate + 0.6337 63.37%
CYP2C9 substrate - 0.8004 80.04%
CYP2D6 substrate - 0.8354 83.54%
CYP3A4 inhibition - 0.6567 65.67%
CYP2C9 inhibition - 0.7521 75.21%
CYP2C19 inhibition - 0.8720 87.20%
CYP2D6 inhibition - 0.7451 74.51%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.5802 58.02%
CYP inhibitory promiscuity - 0.7863 78.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8832 88.32%
Carcinogenicity (trinary) Non-required 0.6999 69.99%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.7871 78.71%
Skin irritation - 0.7963 79.63%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis + 0.7364 73.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6425 64.25%
Micronuclear + 0.5859 58.59%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.9258 92.58%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5742 57.42%
Acute Oral Toxicity (c) III 0.3867 38.67%
Estrogen receptor binding + 0.8240 82.40%
Androgen receptor binding + 0.5443 54.43%
Thyroid receptor binding - 0.5670 56.70%
Glucocorticoid receptor binding + 0.8129 81.29%
Aromatase binding - 0.5096 50.96%
PPAR gamma + 0.6623 66.23%
Honey bee toxicity - 0.8148 81.48%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9907 99.07%

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 99.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.06% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.84% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.40% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.83% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.34% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.51% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.52% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.80% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.75% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.69% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.16% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.74% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.28% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.22% 99.17%
CHEMBL2535 P11166 Glucose transporter 84.04% 98.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.24% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 82.79% 94.73%
CHEMBL4208 P20618 Proteasome component C5 82.67% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.24% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.17% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.12% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.92% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 139590141
LOTUS LTS0148919
wikiData Q105114277