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Tan 1518 A

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 8fead253-803b-48e7-8920-4512a40273ae
Taxonomy Phenylpropanoids and polyketides > Tetracyclines
IUPAC Name [3-carbamoyl-4,4a,6,7-tetrahydroxy-8-[4-hydroxy-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]-11-methoxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl] 2-hydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H41NO15/c1-6-15(2)36(49)54-31-16(3)53-24(14-23(31)42)18-11-12-19-25(28(18)43)29(44)26-20(38(19,4)52-5)13-21-32(55-37(50)17-9-7-8-10-22(17)41)30(45)27(35(40)48)34(47)39(21,51)33(26)46/h6-12,16,20-21,23-24,31-32,41-44,47,51H,13-14H2,1-5H3,(H2,40,48)/b15-6-
InChI Key SNWJINGOFNDVIF-UUASQNMZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C39H41NO15
Molecular Weight 763.70 g/mol
Exact Mass 763.24761960 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.37
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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RefChem:932542
Tan 1518 A
154163-86-7
CHEBI:205703
[3-carbamoyl-4,4a,6,7-tetrahydroxy-8-[4-hydroxy-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]-11-methoxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl] 2-hydroxybenzoate

2D Structure

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2D Structure of Tan 1518 A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8882 88.82%
Caco-2 - 0.8612 86.12%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Nucleus 0.4407 44.07%
OATP2B1 inhibitior - 0.7019 70.19%
OATP1B1 inhibitior + 0.8235 82.35%
OATP1B3 inhibitior + 0.9442 94.42%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9157 91.57%
P-glycoprotein inhibitior + 0.7549 75.49%
P-glycoprotein substrate + 0.7788 77.88%
CYP3A4 substrate + 0.7349 73.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8779 87.79%
CYP3A4 inhibition - 0.8813 88.13%
CYP2C9 inhibition - 0.7494 74.94%
CYP2C19 inhibition - 0.7837 78.37%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.7445 74.45%
CYP2C8 inhibition + 0.6722 67.22%
CYP inhibitory promiscuity - 0.8708 87.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4646 46.46%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.7754 77.54%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.5434 54.34%
Human Ether-a-go-go-Related Gene inhibition - 0.3772 37.72%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8563 85.63%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5723 57.23%
Acute Oral Toxicity (c) III 0.4254 42.54%
Estrogen receptor binding + 0.8449 84.49%
Androgen receptor binding + 0.7513 75.13%
Thyroid receptor binding + 0.5975 59.75%
Glucocorticoid receptor binding + 0.7758 77.58%
Aromatase binding + 0.6924 69.24%
PPAR gamma + 0.7653 76.53%
Honey bee toxicity - 0.6673 66.73%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9202 92.02%

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 99.91% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.23% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.10% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.86% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.00% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.84% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.94% 95.50%
CHEMBL2581 P07339 Cathepsin D 93.61% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.11% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.05% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.67% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.41% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.01% 95.56%
CHEMBL240 Q12809 HERG 89.82% 89.76%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.36% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 87.96% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.87% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 87.50% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.94% 100.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.56% 95.64%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.42% 83.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.30% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.21% 97.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.85% 91.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.59% 100.00%
CHEMBL4208 P20618 Proteasome component C5 81.34% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.17% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.82% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.59% 82.69%

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 54703893
LOTUS LTS0259160
wikiData Q77514197