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Collinomycin

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 29c3d1b2-ada4-4d6a-8c4e-af454834f125
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name methyl 7,8-dihydroxy-6-[2-(8-hydroxy-5,7-dimethoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)ethyl]-1-oxoisochromene-3-carboxylate
SMILES (Canonical) COC1=CC(=C(C2=C1C(=O)C3=C(C2=O)OC(=C3)CCC4=C(C(=C5C(=C4)C=C(OC5=O)C(=O)OC)O)O)O)OC
SMILES (Isomeric) COC1=CC(=C(C2=C1C(=O)C3=C(C2=O)OC(=C3)CCC4=C(C(=C5C(=C4)C=C(OC5=O)C(=O)OC)O)O)O)OC
InChI InChI=1S/C27H20O12/c1-35-14-9-15(36-2)22(30)19-18(14)21(29)13-8-12(38-25(13)24(19)32)5-4-10-6-11-7-16(26(33)37-3)39-27(34)17(11)23(31)20(10)28/h6-9,28,30-31H,4-5H2,1-3H3
InChI Key LQNGOIZVRFNQLO-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C27H20O12
Molecular Weight 536.40 g/mol
Exact Mass 536.09547607 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.87
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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alpha-Rubromycin
Rubromycin
Tuoromycin
27267-69-2
.alpha.-Rubromycin
5XEO5ZD7XP
1393-16-4
1H-2-Benzopyran-3-carboxylic acid, 6-(2-(4,9-dihydro-8-hydroxy-5,7-dimethoxy-4,9-dioxonaphtho(2,3-b)furan-2-yl)ethyl)-7,8-dihydroxy-1-oxo-, methyl ester
1H-2-Benzopyran-3-carboxylic acid, 6-[2-(4,9-dihydro-8-hydroxy-5,7-dimethoxy-4,9-dioxonaphtho[2,3-b]furan-2-yl)ethyl]-7,8-dihydroxy-1-oxo-, methyl ester
UNII-5XEO5ZD7XP
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Collinomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6455 64.55%
Caco-2 - 0.8100 81.00%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8263 82.63%
OATP2B1 inhibitior - 0.5706 57.06%
OATP1B1 inhibitior + 0.7498 74.98%
OATP1B3 inhibitior + 0.8509 85.09%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9197 91.97%
P-glycoprotein inhibitior + 0.7606 76.06%
P-glycoprotein substrate + 0.5593 55.93%
CYP3A4 substrate + 0.6450 64.50%
CYP2C9 substrate + 0.6280 62.80%
CYP2D6 substrate - 0.8455 84.55%
CYP3A4 inhibition - 0.9391 93.91%
CYP2C9 inhibition - 0.7505 75.05%
CYP2C19 inhibition - 0.6649 66.49%
CYP2D6 inhibition - 0.8859 88.59%
CYP1A2 inhibition - 0.5764 57.64%
CYP2C8 inhibition + 0.6748 67.48%
CYP inhibitory promiscuity - 0.8362 83.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4545 45.45%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8654 86.54%
Skin irritation - 0.8150 81.50%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis + 0.5063 50.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7465 74.65%
Micronuclear + 0.5418 54.18%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.8955 89.55%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7440 74.40%
Acute Oral Toxicity (c) III 0.3734 37.34%
Estrogen receptor binding + 0.8367 83.67%
Androgen receptor binding + 0.7400 74.00%
Thyroid receptor binding + 0.5481 54.81%
Glucocorticoid receptor binding + 0.8627 86.27%
Aromatase binding + 0.6886 68.86%
PPAR gamma + 0.6953 69.53%
Honey bee toxicity - 0.7761 77.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8856 88.56%

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 99.37% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.84% 95.17%
CHEMBL2581 P07339 Cathepsin D 96.02% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.50% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.02% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.40% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.89% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.37% 96.21%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.13% 96.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.02% 94.42%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.60% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.52% 89.34%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.46% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.49% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.73% 95.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.29% 96.67%
CHEMBL1255126 O15151 Protein Mdm4 83.11% 90.20%
CHEMBL4208 P20618 Proteasome component C5 82.86% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.66% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.19% 86.92%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.81% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 81.51% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.49% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.42% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.28% 95.56%
CHEMBL2535 P11166 Glucose transporter 81.08% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.58% 96.00%

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 5378308
LOTUS LTS0184345
wikiData Q27263008