PlantaeDB Logo
Login Sign-up

Arugomycin

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 f0923c34-333b-4048-ace6-d1e45b64d5d5
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (E)-4-[(2R,3S,4R,6S)-6-[(2R,3S,4R,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3S,4S,6R)-6-[[(1S,10R,12S,13R,21S,22R,23R,24S)-23-(dimethylamino)-4,8,12,22-tetrahydroxy-24-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5S,6R)-5-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-oxobut-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C80H112N2O37/c1-30-63(89)43(98-13)24-55(103-30)116-74-36(7)109-56(29-78(74,8)82(96)97)115-69-32(3)105-51(23-42(69)85)117-75-62(81(11)12)67(93)77-118-73-39(80(75,10)119-77)21-40(83)59-60(73)64(90)38-20-37-57(65(91)58(38)66(59)92)47(28-79(9,95)61(37)76(94)102-17)110-52-25-45(100-15)71(34(5)106-52)113-50-22-41(84)68(31(2)104-50)112-53-27-46(101-16)72(35(6)108-53)114-54-26-44(99-14)70(33(4)107-54)111-49(88)19-18-48(86)87/h18-21,30-36,41-47,50-56,61-63,67-72,74-75,77,83-85,89,91,93,95H,22-29H2,1-17H3,(H,86,87)/b19-18+/t30-,31+,32-,33+,34+,35+,36+,41+,42-,43-,44+,45-,46+,47+,50-,51-,52-,53-,54-,55+,56-,61-,62+,63+,67+,68-,69+,70-,71-,72-,74+,75-,77-,78+,79-,80-/m0/s1
InChI Key MWGPOKWHXRTZII-IBBNRVHVSA-N
Popularity 8 references in papers

Physical and Chemical Properties

Top
Molecular Formula C80H112N2O37
Molecular Weight 1693.70 g/mol
Exact Mass 1692.6943925 g/mol
Topological Polar Surface Area (TPSA) 499.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 2.58
H-Bond Acceptor 37
H-Bond Donor 8
Rotatable Bonds 24

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Arugomycin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8533 85.33%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.3681 36.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8127 81.27%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9067 90.67%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8839 88.39%
CYP3A4 substrate + 0.7562 75.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.7060 70.60%
CYP2C9 inhibition - 0.6991 69.91%
CYP2C19 inhibition - 0.6670 66.70%
CYP2D6 inhibition - 0.8475 84.75%
CYP1A2 inhibition - 0.6864 68.64%
CYP2C8 inhibition + 0.7978 79.78%
CYP inhibitory promiscuity - 0.8750 87.50%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.4473 44.73%
Eye corrosion - 0.9806 98.06%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7788 77.88%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis + 0.6172 61.72%
Human Ether-a-go-go-Related Gene inhibition + 0.7061 70.61%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8430 84.30%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8813 88.13%
Acute Oral Toxicity (c) III 0.5732 57.32%
Estrogen receptor binding - 0.4816 48.16%
Androgen receptor binding + 0.7743 77.43%
Thyroid receptor binding + 0.7606 76.06%
Glucocorticoid receptor binding + 0.8321 83.21%
Aromatase binding + 0.7657 76.57%
PPAR gamma + 0.8061 80.61%
Honey bee toxicity - 0.5847 58.47%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9828 98.28%

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 99.67% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.06% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 97.72% 95.64%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.32% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.16% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.93% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 93.05% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.91% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.39% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.47% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.00% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.62% 96.77%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 89.98% 80.00%
CHEMBL1951 P21397 Monoamine oxidase A 89.83% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.80% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 89.63% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.40% 97.36%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.32% 97.33%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 88.20% 91.79%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.66% 96.90%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.03% 85.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.00% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.77% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.16% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.97% 97.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.68% 95.83%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 82.89% 81.29%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.86% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.45% 91.03%
CHEMBL4015 P41597 C-C chemokine receptor type 2 81.10% 98.57%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.00% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.44% 95.89%

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 139589043
LOTUS LTS0151864
wikiData Q105173570