PlantaeDB Logo
Login Sign-up

Dactylocycline B

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 0c8aba74-e2c9-4c93-9f4b-f3e7f773be86
Taxonomy Phenylpropanoids and polyketides > Tetracyclines
IUPAC Name 7-chloro-4-(dimethylamino)-1,4a,10,11,12a-pentahydroxy-8-methoxy-6-(5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl)oxy-6-methyl-3,12-dioxo-5,5a-dihydro-4H-tetracene-2-carboxamide
SMILES (Canonical) CC1C(C(CC(O1)OC2(C3CC4(C(C(=O)C(=C(C4(C(=O)C3=C(C5=C2C(=C(C=C5O)OC)Cl)O)O)O)C(=O)N)N(C)C)O)C)(C)[N+](=O)[O-])OC
SMILES (Isomeric) CC1C(C(CC(O1)OC2(C3CC4(C(C(=O)C(=C(C4(C(=O)C3=C(C5=C2C(=C(C=C5O)OC)Cl)O)O)O)C(=O)N)N(C)C)O)C)(C)[N+](=O)[O-])OC
InChI InChI=1S/C31H38ClN3O14/c1-11-26(47-7)28(2,35(44)45)10-15(48-11)49-29(3)12-9-30(42)23(34(4)5)22(38)18(27(33)41)25(40)31(30,43)24(39)16(12)21(37)17-13(36)8-14(46-6)20(32)19(17)29/h8,11-12,15,23,26,36-37,40,42-43H,9-10H2,1-7H3,(H2,33,41)
InChI Key TZTDHPHRCVMDBT-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H38ClN3O14
Molecular Weight 712.10 g/mol
Exact Mass 711.2042306 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.62
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

Top
125622-13-1
2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,4a,10,12,12a-pentahydroxy-8-methoxy-6-methyl-1,11-dioxo-6-((2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitro-alpha-L-arabino-hexopyranosyl)oxy)-, (4R-(4alpha,4aalpha,5aalpha,6alpha,12aalpha))-
AKOS040745718

2D Structure

Top
2D Structure of Dactylocycline B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8884 88.84%
Caco-2 - 0.8366 83.66%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.3670 36.70%
OATP2B1 inhibitior + 0.5717 57.17%
OATP1B1 inhibitior + 0.8503 85.03%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7540 75.40%
P-glycoprotein inhibitior + 0.7196 71.96%
P-glycoprotein substrate + 0.7457 74.57%
CYP3A4 substrate + 0.7349 73.49%
CYP2C9 substrate - 0.8115 81.15%
CYP2D6 substrate - 0.8506 85.06%
CYP3A4 inhibition - 0.5402 54.02%
CYP2C9 inhibition - 0.6627 66.27%
CYP2C19 inhibition - 0.6166 61.66%
CYP2D6 inhibition - 0.8635 86.35%
CYP1A2 inhibition - 0.6766 67.66%
CYP2C8 inhibition + 0.6276 62.76%
CYP inhibitory promiscuity - 0.6078 60.78%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.5005 50.05%
Eye corrosion - 0.9775 97.75%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7594 75.94%
Skin corrosion - 0.9136 91.36%
Ames mutagenesis + 0.5372 53.72%
Human Ether-a-go-go-Related Gene inhibition - 0.4432 44.32%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4690 46.90%
Acute Oral Toxicity (c) III 0.5750 57.50%
Estrogen receptor binding + 0.7409 74.09%
Androgen receptor binding + 0.7573 75.73%
Thyroid receptor binding + 0.5806 58.06%
Glucocorticoid receptor binding + 0.7453 74.53%
Aromatase binding + 0.7263 72.63%
PPAR gamma + 0.7255 72.55%
Honey bee toxicity - 0.7298 72.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9820 98.20%

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 99.38% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.03% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 97.84% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.40% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.00% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 94.39% 91.19%
CHEMBL261 P00915 Carbonic anhydrase I 92.50% 96.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.42% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.21% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.45% 96.21%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.40% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.06% 95.89%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.35% 94.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.22% 94.00%
CHEMBL2581 P07339 Cathepsin D 87.15% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.41% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.55% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.83% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.59% 100.00%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 82.48% 91.79%
CHEMBL4530 P00488 Coagulation factor XIII 82.10% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.67% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 80.49% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.18% 97.14%

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 54695540
LOTUS LTS0237868
wikiData Q77496860