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Purpurquinone D

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 2ecc0de0-d834-42da-a9f6-a944c194da96
Taxonomy Organoheterocyclic compounds > Azaphilones
IUPAC Name 3-[(7R,8aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-3-yl]prop-2-enoic acid
SMILES (Canonical) CC1=CC(=CC(=C1C(=O)OC2(C(=O)C=C3C=C(OCC3(C2=O)O)C=CC(=O)O)C)O)O
SMILES (Isomeric) CC1=CC(=CC(=C1C(=O)O[C@@]2(C(=O)C=C3C=C(OC[C@@]3(C2=O)O)C=CC(=O)O)C)O)O
InChI InChI=1S/C21H18O10/c1-10-5-12(22)8-14(23)17(10)18(27)31-20(2)15(24)7-11-6-13(3-4-16(25)26)30-9-21(11,29)19(20)28/h3-8,22-23,29H,9H2,1-2H3,(H,25,26)/t20-,21-/m1/s1
InChI Key LWCGOZWCCPTHDS-NHCUHLMSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H18O10
Molecular Weight 430.40 g/mol
Exact Mass 430.08999677 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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3-[(7R,8aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-3-yl]prop-2-enoic acid
(E)-3-((7R,8aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-3-yl)prop-2-enoic acid
(E)-3-[(7R,8aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-3-yl]prop-2-enoic acid
3-((7R,8aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-3-yl)prop-2-enoic acid
3-((7R,8AS)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl)prop-2-enoate
3-[(7R,8AS)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-3-yl]prop-2-enoate
RefChem:177336
CHEBI:200401

2D Structure

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2D Structure of Purpurquinone D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9555 95.55%
Caco-2 - 0.7833 78.33%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6889 68.89%
OATP2B1 inhibitior - 0.5749 57.49%
OATP1B1 inhibitior + 0.8955 89.55%
OATP1B3 inhibitior + 0.9373 93.73%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7291 72.91%
P-glycoprotein inhibitior - 0.5327 53.27%
P-glycoprotein substrate - 0.6246 62.46%
CYP3A4 substrate + 0.6467 64.67%
CYP2C9 substrate - 0.8036 80.36%
CYP2D6 substrate - 0.8956 89.56%
CYP3A4 inhibition - 0.7999 79.99%
CYP2C9 inhibition + 0.5188 51.88%
CYP2C19 inhibition - 0.6467 64.67%
CYP2D6 inhibition - 0.7880 78.80%
CYP1A2 inhibition - 0.5326 53.26%
CYP2C8 inhibition + 0.6906 69.06%
CYP inhibitory promiscuity - 0.6495 64.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9818 98.18%
Carcinogenicity (trinary) Non-required 0.5813 58.13%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.7383 73.83%
Skin irritation - 0.6891 68.91%
Skin corrosion - 0.9331 93.31%
Ames mutagenesis + 0.5546 55.46%
Human Ether-a-go-go-Related Gene inhibition - 0.5559 55.59%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5927 59.27%
skin sensitisation - 0.6859 68.59%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5677 56.77%
Acute Oral Toxicity (c) III 0.5081 50.81%
Estrogen receptor binding + 0.7980 79.80%
Androgen receptor binding + 0.8243 82.43%
Thyroid receptor binding - 0.5521 55.21%
Glucocorticoid receptor binding + 0.7681 76.81%
Aromatase binding + 0.5320 53.20%
PPAR gamma + 0.6824 68.24%
Honey bee toxicity - 0.8277 82.77%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9376 93.76%

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 98.49% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.91% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.91% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.96% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.99% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.82% 93.40%
CHEMBL4208 P20618 Proteasome component C5 87.77% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.49% 99.23%
CHEMBL3194 P02766 Transthyretin 86.75% 90.71%
CHEMBL2581 P07339 Cathepsin D 86.36% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.82% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.14% 91.07%
CHEMBL230 P35354 Cyclooxygenase-2 82.74% 89.63%
CHEMBL2039 P27338 Monoamine oxidase B 82.14% 92.51%
CHEMBL3401 O75469 Pregnane X receptor 81.61% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.34% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.88% 99.15%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.52% 94.42%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.41% 96.12%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.37% 90.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139584020
LOTUS LTS0103220
wikiData Q77278647