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Tan 1120

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 87c97bf0-af2c-42f0-ac3d-6cffcaaf6a48
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 4,9-diacetyl-6,9,11-trihydroxy-7-[[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H41NO13/c1-13(37)9-23-47-16(4)34(44)36-21-10-24(46-15(3)33(21)49-23)48-22-12-35(45,17(5)39)11-20-26(22)32(43)28-27(30(20)41)29(40)19-8-6-7-18(14(2)38)25(19)31(28)42/h6-8,13,15-16,21-24,33-34,36-37,41,43-45H,9-12H2,1-5H3
InChI Key DXATXUUQDXTYOE-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H41NO13
Molecular Weight 683.70 g/mol
Exact Mass 683.25779036 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.71
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Tan 1120

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8616 86.16%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4480 44.80%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.8575 85.75%
OATP1B3 inhibitior + 0.9154 91.54%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8793 87.93%
P-glycoprotein inhibitior + 0.6986 69.86%
P-glycoprotein substrate + 0.8894 88.94%
CYP3A4 substrate + 0.7041 70.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8517 85.17%
CYP3A4 inhibition - 0.9358 93.58%
CYP2C9 inhibition - 0.8996 89.96%
CYP2C19 inhibition - 0.9079 90.79%
CYP2D6 inhibition - 0.9486 94.86%
CYP1A2 inhibition - 0.7177 71.77%
CYP2C8 inhibition + 0.4644 46.44%
CYP inhibitory promiscuity - 0.8220 82.20%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5575 55.75%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9289 92.89%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis + 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4515 45.15%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6426 64.26%
skin sensitisation - 0.8793 87.93%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.3526 35.26%
Estrogen receptor binding + 0.8715 87.15%
Androgen receptor binding + 0.8016 80.16%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8134 81.34%
Aromatase binding + 0.7548 75.48%
PPAR gamma + 0.7960 79.60%
Honey bee toxicity - 0.6403 64.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9025 90.25%

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 99.59% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.04% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.68% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.31% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.06% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.83% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.73% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.58% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 93.11% 97.79%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.02% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.78% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.49% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.21% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.04% 95.58%
CHEMBL3401 O75469 Pregnane X receptor 88.88% 94.73%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.64% 83.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.26% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.52% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.48% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.78% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.70% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.73% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.49% 96.95%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.34% 96.67%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.22% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.97% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 81.95% 95.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.87% 99.15%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139583340
LOTUS LTS0206562
wikiData Q75059225