PlantaeDB Logo
Login Sign-up

Pactamycin

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 1fb8761f-bc79-4adc-be91-2b33d3176181
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name [(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate
SMILES (Canonical) CC1=C(C(=CC=C1)O)C(=O)OCC2(C(C(C(C2(C)O)(C(C)O)NC(=O)N(C)C)N)NC3=CC=CC(=C3)C(=O)C)O
SMILES (Isomeric) CC1=C(C(=CC=C1)O)C(=O)OC[C@]2([C@H]([C@@H]([C@]([C@@]2(C)O)([C@H](C)O)NC(=O)N(C)C)N)NC3=CC=CC(=C3)C(=O)C)O
InChI InChI=1S/C28H38N4O8/c1-15-9-7-12-20(35)21(15)24(36)40-14-27(39)23(30-19-11-8-10-18(13-19)16(2)33)22(29)28(17(3)34,26(27,4)38)31-25(37)32(5)6/h7-13,17,22-23,30,34-35,38-39H,14,29H2,1-6H3,(H,31,37)/t17-,22-,23-,26-,27+,28-/m0/s1
InChI Key WVIUOSJLUCTGFK-JUJPXXQGSA-N
Popularity 206 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H38N4O8
Molecular Weight 558.60 g/mol
Exact Mass 558.26896418 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.75
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

Top
23668-11-3
NSC-52947
18P04J5471
SK 27773
PCY
U 15800
U-15800
NSC52947
UNII-18P04J5471
NSC 52947
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Pactamycin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5700 57.00%
Caco-2 - 0.8345 83.45%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4445 44.45%
OATP2B1 inhibitior - 0.5650 56.50%
OATP1B1 inhibitior + 0.8805 88.05%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8554 85.54%
P-glycoprotein inhibitior + 0.6757 67.57%
P-glycoprotein substrate + 0.7556 75.56%
CYP3A4 substrate + 0.6854 68.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8344 83.44%
CYP3A4 inhibition - 0.9186 91.86%
CYP2C9 inhibition - 0.8051 80.51%
CYP2C19 inhibition - 0.7523 75.23%
CYP2D6 inhibition - 0.8682 86.82%
CYP1A2 inhibition - 0.7451 74.51%
CYP2C8 inhibition + 0.7477 74.77%
CYP inhibitory promiscuity - 0.8477 84.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6513 65.13%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9299 92.99%
Skin irritation - 0.7934 79.34%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7553 75.53%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6072 60.72%
skin sensitisation - 0.8583 85.83%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.9297 92.97%
Acute Oral Toxicity (c) III 0.6611 66.11%
Estrogen receptor binding + 0.7681 76.81%
Androgen receptor binding + 0.7702 77.02%
Thyroid receptor binding + 0.6751 67.51%
Glucocorticoid receptor binding + 0.7248 72.48%
Aromatase binding + 0.6682 66.82%
PPAR gamma + 0.6976 69.76%
Honey bee toxicity - 0.8279 82.79%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.9586 95.86%

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 95.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.49% 96.09%
CHEMBL2535 P11166 Glucose transporter 92.88% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.73% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 92.62% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.46% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 91.18% 94.73%
CHEMBL2581 P07339 Cathepsin D 90.37% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.32% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 90.23% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.90% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.76% 96.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.68% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.07% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.98% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.93% 97.21%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.66% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.23% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 84.74% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.69% 91.07%
CHEMBL5028 O14672 ADAM10 84.68% 97.50%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.44% 91.79%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 83.91% 95.70%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.66% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.51% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.36% 89.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.56% 89.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.47% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 81.84% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.06% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.65% 93.10%
CHEMBL4208 P20618 Proteasome component C5 80.62% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.33% 95.50%

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 5289124
LOTUS LTS0238501
wikiData Q27252022