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Debromomarinone

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 8ab4f654-bcce-482b-897f-84282d615749
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (4aR,5S,12bS)-8,10-dihydroxy-2,5-dimethyl-5-(4-methylpent-3-enyl)-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione
SMILES (Canonical) CC1=CC2C(CC1)C(OC3=C2C(=O)C4=C(C3=O)C(=CC(=C4)O)O)(C)CCC=C(C)C
SMILES (Isomeric) CC1=C[C@H]2[C@@H](CC1)[C@](OC3=C2C(=O)C4=C(C3=O)C(=CC(=C4)O)O)(C)CCC=C(C)C
InChI InChI=1S/C25H28O5/c1-13(2)6-5-9-25(4)18-8-7-14(3)10-16(18)21-22(28)17-11-15(26)12-19(27)20(17)23(29)24(21)30-25/h6,10-12,16,18,26-27H,5,7-9H2,1-4H3/t16-,18+,25-/m0/s1
InChI Key DPALYVVGGATILJ-UVNWJPITSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C25H28O5
Molecular Weight 408.50 g/mol
Exact Mass 408.19367399 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.24
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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(4aR,5S,12bS)-8,10-dihydroxy-2,5-dimethyl-5-(4-methylpent-3-enyl)-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione
(4aR,5S,12bS)-8,10-dihydroxy-2,5-dimethyl-5-(4-methylpent-3-enyl)-3,4,4a,12b-tetrahydronaphtho(2,3-c)isochromene-7,12-dione
RefChem:131139
SCHEMBL29387240
CHEBI:203718
DTXSID101336053
146488-64-4

2D Structure

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2D Structure of Debromomarinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9823 98.23%
Caco-2 + 0.5263 52.63%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7461 74.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8504 85.04%
OATP1B3 inhibitior + 0.9256 92.56%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6064 60.64%
BSEP inhibitior + 0.8317 83.17%
P-glycoprotein inhibitior + 0.5738 57.38%
P-glycoprotein substrate - 0.6902 69.02%
CYP3A4 substrate + 0.6816 68.16%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8343 83.43%
CYP3A4 inhibition - 0.6387 63.87%
CYP2C9 inhibition - 0.6804 68.04%
CYP2C19 inhibition - 0.7233 72.33%
CYP2D6 inhibition - 0.8400 84.00%
CYP1A2 inhibition + 0.5487 54.87%
CYP2C8 inhibition + 0.6588 65.88%
CYP inhibitory promiscuity - 0.6758 67.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7281 72.81%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8285 82.85%
Skin irritation - 0.6773 67.73%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6802 68.02%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5927 59.27%
skin sensitisation - 0.7563 75.63%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5785 57.85%
Acute Oral Toxicity (c) III 0.5810 58.10%
Estrogen receptor binding + 0.7775 77.75%
Androgen receptor binding + 0.7582 75.82%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8266 82.66%
Aromatase binding + 0.6857 68.57%
PPAR gamma + 0.8311 83.11%
Honey bee toxicity - 0.7644 76.44%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9909 99.09%

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 99.49% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.00% 96.38%
CHEMBL2581 P07339 Cathepsin D 96.62% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.09% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.05% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.80% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.75% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.03% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.61% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.50% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.26% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 89.58% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 89.22% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.75% 92.94%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.33% 91.38%
CHEMBL4208 P20618 Proteasome component C5 87.91% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.77% 86.33%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 85.68% 97.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.62% 95.89%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.21% 80.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.00% 96.12%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.25% 93.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.41% 95.89%

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 10409178
LOTUS LTS0179462
wikiData Q15634219