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N-[(5aR,6aS,7S,9Z,10aS)-9-[amino(hydroxy)methylidene]-4,7-bis(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide

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 79ffc654-6192-43d5-816b-6c91abcdefb4
Taxonomy Phenylpropanoids and polyketides > Tetracyclines
IUPAC Name N-[(5aR,6aS,7S,9Z,10aS)-9-[amino(hydroxy)methylidene]-4,7-bis(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide
SMILES (Canonical) CC(C)(C)NCC(=O)NC1=CC(=C2CC3CC4C(C(=O)C(=C(N)O)C(=O)C4(C(=O)C3=C(C2=C1O)O)O)N(C)C)N(C)C
SMILES (Isomeric) CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)/C(=C(\N)/O)/C(=O)[C@]4(C(=O)C3=C(C2=C1O)O)O)N(C)C)N(C)C
InChI InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,41-42H,8-9,11,30H2,1-7H3,(H,32,35)/b27-20-/t12-,14-,21-,29-/m0/s1
InChI Key ZXGBRIBPJBHLMO-SBMFAFPZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H39N5O8
Molecular Weight 585.60 g/mol
Exact Mass 585.27986322 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.36
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(5aR,6aS,7S,9Z,10aS)-9-[amino(hydroxy)methylidene]-4,7-bis(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9124 91.24%
Caco-2 - 0.7884 78.84%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4840 48.40%
OATP2B1 inhibitior - 0.5563 55.63%
OATP1B1 inhibitior + 0.8612 86.12%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.9646 96.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6703 67.03%
P-glycoprotein inhibitior + 0.5896 58.96%
P-glycoprotein substrate + 0.7571 75.71%
CYP3A4 substrate + 0.6879 68.79%
CYP2C9 substrate - 0.8229 82.29%
CYP2D6 substrate - 0.8286 82.86%
CYP3A4 inhibition - 0.8930 89.30%
CYP2C9 inhibition - 0.8629 86.29%
CYP2C19 inhibition - 0.8401 84.01%
CYP2D6 inhibition - 0.9081 90.81%
CYP1A2 inhibition - 0.8548 85.48%
CYP2C8 inhibition + 0.4857 48.57%
CYP inhibitory promiscuity - 0.8706 87.06%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6465 64.65%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9392 93.92%
Skin irritation - 0.7603 76.03%
Skin corrosion - 0.9155 91.55%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6194 61.94%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6321 63.21%
skin sensitisation - 0.8320 83.20%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.6627 66.27%
Acute Oral Toxicity (c) III 0.6441 64.41%
Estrogen receptor binding + 0.7009 70.09%
Androgen receptor binding + 0.7232 72.32%
Thyroid receptor binding + 0.6007 60.07%
Glucocorticoid receptor binding + 0.7006 70.06%
Aromatase binding + 0.6785 67.85%
PPAR gamma + 0.6576 65.76%
Honey bee toxicity - 0.8060 80.60%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9112 91.12%

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 99.25% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.79% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.71% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.02% 89.34%
CHEMBL1914 P06276 Butyrylcholinesterase 95.94% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.42% 97.09%
CHEMBL233 P35372 Mu opioid receptor 90.64% 97.93%
CHEMBL340 P08684 Cytochrome P450 3A4 90.40% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.38% 94.45%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.31% 94.42%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.13% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.65% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.27% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.66% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.86% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.81% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.26% 99.17%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.52% 80.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.51% 92.29%
CHEMBL236 P41143 Delta opioid receptor 80.78% 99.35%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.48% 93.00%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 80.16% 81.29%
CHEMBL3384 Q16512 Protein kinase N1 80.06% 80.71%

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 5282044
LOTUS LTS0058336
wikiData Q420595