PlantaeDB Logo
Login Sign-up

Cetocycline

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

Top
Internal ID 4de44924-fe79-49fc-99fa-961f02410bb1
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name (1R,4aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione
SMILES (Canonical) CC1=C(C2=C(C3=C(CC4C(C(=O)C(=C(C4(C3=O)O)O)C(=O)C)N)C(=C2C=C1)C)O)O
SMILES (Isomeric) CC1=C(C2=C(C3=C(C[C@H]4[C@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)C)N)C(=C2C=C1)C)O)O
InChI InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3/t12-,16+,22+/m0/s1
InChI Key LUYXWZOOMKBUMB-ONJZCGHCSA-N
Popularity 15 references in papers

Physical and Chemical Properties

Top
Molecular Formula C22H21NO7
Molecular Weight 411.40 g/mol
Exact Mass 411.13180201 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.27
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

Top
Chelocardin
Cetotetrine
29144-42-1
Cetocycline [INN]
Tri-chelocardin
.beta.-chelocardin
N09QLW5PXU
(1R,4aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione
Cetocyline
1,12(4H,5H)-NAPHTHACENEDIONE, 2-ACETYL-4-AMINO-4A,12A-DIHYDRO-3,10,11,12A-TETRAHYDROXY-6,9-DIMETHYL-, (4R,4AS,12AS)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Cetocycline

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9699 96.99%
Caco-2 - 0.7428 74.28%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Nucleus 0.5977 59.77%
OATP2B1 inhibitior - 0.5458 54.58%
OATP1B1 inhibitior + 0.8829 88.29%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5825 58.25%
P-glycoprotein inhibitior - 0.8619 86.19%
P-glycoprotein substrate + 0.6576 65.76%
CYP3A4 substrate + 0.6231 62.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8196 81.96%
CYP3A4 inhibition - 0.8914 89.14%
CYP2C9 inhibition - 0.7395 73.95%
CYP2C19 inhibition - 0.7043 70.43%
CYP2D6 inhibition - 0.8277 82.77%
CYP1A2 inhibition - 0.5147 51.47%
CYP2C8 inhibition + 0.5687 56.87%
CYP inhibitory promiscuity - 0.6151 61.51%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8911 89.11%
Carcinogenicity (trinary) Non-required 0.5885 58.85%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.8713 87.13%
Skin irritation - 0.7901 79.01%
Skin corrosion - 0.9166 91.66%
Ames mutagenesis + 0.5882 58.82%
Human Ether-a-go-go-Related Gene inhibition - 0.4376 43.76%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.7936 79.36%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7310 73.10%
Acute Oral Toxicity (c) III 0.6134 61.34%
Estrogen receptor binding + 0.7454 74.54%
Androgen receptor binding + 0.6037 60.37%
Thyroid receptor binding - 0.5592 55.92%
Glucocorticoid receptor binding + 0.6431 64.31%
Aromatase binding - 0.6281 62.81%
PPAR gamma + 0.7008 70.08%
Honey bee toxicity - 0.8472 84.72%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9898 98.98%

Targets

Top

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 99.52% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.00% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 97.70% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.57% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.05% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.43% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.63% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.33% 98.95%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.98% 90.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.15% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.56% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 82.13% 91.19%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.02% 94.42%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.78% 83.10%
CHEMBL3384 Q16512 Protein kinase N1 80.35% 80.71%

Plants that contains it

Top
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

Top
PubChem 71402
LOTUS LTS0213733
wikiData Q76005793