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delta-Rubromycin

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 927a6e15-37da-4c6c-ac18-13441fe07866
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
IUPAC Name methyl 4',10-dihydroxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H18O11/c1-33-16-8-14(27)19-12(20(16)28)7-15-13(21(19)29)9-26(36-15)4-3-10-5-11-6-17(24(31)34-2)35-25(32)18(11)22(30)23(10)37-26/h5-8,29-30H,3-4,9H2,1-2H3
InChI Key ZKNAWNXACCOZQW-UHFFFAOYSA-N
Popularity 14 references in papers

Physical and Chemical Properties

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Molecular Formula C26H18O11
Molecular Weight 506.40 g/mol
Exact Mass 506.08491139 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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.delta.-Rubromycin
methyl 4',10-dihydroxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
methyl 4',10-dihydroxy-7'-methoxy-5',8',9-trioxo-spiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f]benzofuran]-7-carboxylate

2D Structure

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2D Structure of delta-Rubromycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9040 90.40%
Caco-2 - 0.7746 77.46%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8615 86.15%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8355 83.55%
OATP1B3 inhibitior + 0.9031 90.31%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.8092 80.92%
P-glycoprotein inhibitior + 0.7351 73.51%
P-glycoprotein substrate + 0.5617 56.17%
CYP3A4 substrate + 0.6910 69.10%
CYP2C9 substrate + 0.6393 63.93%
CYP2D6 substrate - 0.8730 87.30%
CYP3A4 inhibition - 0.7069 70.69%
CYP2C9 inhibition - 0.7075 70.75%
CYP2C19 inhibition - 0.5640 56.40%
CYP2D6 inhibition - 0.8141 81.41%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.7045 70.45%
CYP inhibitory promiscuity - 0.6669 66.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.5949 59.49%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8937 89.37%
Skin irritation - 0.7667 76.67%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8256 82.56%
Micronuclear + 0.5459 54.59%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8230 82.30%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6646 66.46%
Acute Oral Toxicity (c) I 0.5082 50.82%
Estrogen receptor binding + 0.8331 83.31%
Androgen receptor binding + 0.7264 72.64%
Thyroid receptor binding - 0.5390 53.90%
Glucocorticoid receptor binding + 0.8607 86.07%
Aromatase binding + 0.7374 73.74%
PPAR gamma + 0.7109 71.09%
Honey bee toxicity - 0.7476 74.76%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9797 97.97%

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 99.18% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.67% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.33% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.12% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.78% 94.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 94.24% 94.42%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.39% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 91.28% 91.49%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.19% 93.99%
CHEMBL2535 P11166 Glucose transporter 91.18% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.04% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.73% 96.09%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 90.14% 96.67%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.36% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.28% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.02% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.93% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.69% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.03% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.50% 91.07%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.98% 80.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.91% 90.71%
CHEMBL4208 P20618 Proteasome component C5 82.24% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.87% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.36% 85.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.15% 87.67%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 81.04% 81.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.33% 93.40%

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 5481755
LOTUS LTS0011883
wikiData Q104664585