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Formicamycin L

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 46641ff9-8baa-4614-936b-a50f309adf7b
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives > Chlorinated biphenyls > Polychlorinated biphenyls
IUPAC Name (5aR,11aR)-1-bromo-3,10-dichloro-7-(3-chloro-4,6-dimethoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H26BrCl3O8/c1-10-17(13(40-4)9-15(42-6)22(10)32)11-7-14(41-5)23(33)12-8-16-29(2,3)20-19(25(35)24(34)26(36)21(20)31)28(38)30(16,39)27(37)18(11)12/h7,9,16,35-36,39H,8H2,1-6H3/t16-,30-/m1/s1
InChI Key VDYUYQSSBLFXNW-XHDOVSQSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H26BrCl3O8
Molecular Weight 700.80 g/mol
Exact Mass 697.98766 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.08
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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(5aR,11aR)-1-bromo-3,10-dichloro-7-(3-chloro-4,6-dimethoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione
RefChem:141261
CHEBI:219500

2D Structure

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2D Structure of Formicamycin L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9919 99.19%
Caco-2 - 0.7367 73.67%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7081 70.81%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.8238 82.38%
OATP1B3 inhibitior + 0.8405 84.05%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9561 95.61%
P-glycoprotein inhibitior + 0.6085 60.85%
P-glycoprotein substrate - 0.5442 54.42%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate - 0.7945 79.45%
CYP2D6 substrate - 0.8175 81.75%
CYP3A4 inhibition - 0.7580 75.80%
CYP2C9 inhibition - 0.5962 59.62%
CYP2C19 inhibition - 0.6726 67.26%
CYP2D6 inhibition - 0.8637 86.37%
CYP1A2 inhibition - 0.7104 71.04%
CYP2C8 inhibition + 0.7735 77.35%
CYP inhibitory promiscuity - 0.5921 59.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8091 80.91%
Carcinogenicity (trinary) Danger 0.4160 41.60%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8857 88.57%
Skin irritation - 0.7386 73.86%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7613 76.13%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5085 50.85%
skin sensitisation - 0.8366 83.66%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7198 71.98%
Acute Oral Toxicity (c) III 0.6482 64.82%
Estrogen receptor binding + 0.8275 82.75%
Androgen receptor binding + 0.6792 67.92%
Thyroid receptor binding + 0.6968 69.68%
Glucocorticoid receptor binding + 0.7586 75.86%
Aromatase binding + 0.7023 70.23%
PPAR gamma + 0.7353 73.53%
Honey bee toxicity - 0.7915 79.15%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.74% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.61% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.97% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.77% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.14% 94.45%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 91.73% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.71% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.48% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.68% 94.75%
CHEMBL2056 P21728 Dopamine D1 receptor 88.41% 91.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.81% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.79% 92.94%
CHEMBL1871 P10275 Androgen Receptor 86.95% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.15% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.55% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.38% 93.03%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.37% 95.34%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 84.14% 91.79%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.46% 89.67%
CHEMBL4208 P20618 Proteasome component C5 83.35% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.13% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.82% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.62% 93.99%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.33% 89.62%
CHEMBL4805 Q99572 P2X purinoceptor 7 82.07% 97.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.91% 85.00%
CHEMBL2535 P11166 Glucose transporter 81.81% 98.75%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.71% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.56% 89.00%

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 146684592
LOTUS LTS0075544
wikiData Q105284452