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Actinomycin X0delta

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 0377def9-7bf2-474d-9502-2021e135e41c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-1-N-[(3R,6S,7R,10S,16S,18S)-18-hydroxy-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-9-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H86N12O17/c1-26(2)42-59(85)73-21-17-18-36(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)35-20-19-30(9)51-46(35)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)37-22-34(75)23-74(37)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-34,36-37,42-45,48-49,75H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)/t32-,33-,34+,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1
InChI Key NHBSPDCGDJCFKE-XHQLAZNSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C62H86N12O17
Molecular Weight 1271.40 g/mol
Exact Mass 1270.62338932 g/mol
Topological Polar Surface Area (TPSA) 376.00 Ų
XlogP 2.80
Atomic LogP (AlogP) -0.30
H-Bond Acceptor 19
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Actinomycin X0delta

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6525 65.25%
Caco-2 - 0.8576 85.76%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.3987 39.87%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.9185 91.85%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.7269 72.69%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9582 95.82%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.8787 87.87%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate + 0.5936 59.36%
CYP2D6 substrate - 0.8412 84.12%
CYP3A4 inhibition - 0.9054 90.54%
CYP2C9 inhibition - 0.8987 89.87%
CYP2C19 inhibition - 0.9132 91.32%
CYP2D6 inhibition - 0.9151 91.51%
CYP1A2 inhibition - 0.9257 92.57%
CYP2C8 inhibition + 0.7092 70.92%
CYP inhibitory promiscuity - 0.9416 94.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5966 59.66%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.7758 77.58%
Skin corrosion - 0.9331 93.31%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7317 73.17%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.8448 84.48%
skin sensitisation - 0.8712 87.12%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6841 68.41%
Acute Oral Toxicity (c) I 0.7004 70.04%
Estrogen receptor binding + 0.8652 86.52%
Androgen receptor binding + 0.8435 84.35%
Thyroid receptor binding + 0.6404 64.04%
Glucocorticoid receptor binding + 0.7099 70.99%
Aromatase binding + 0.8459 84.59%
PPAR gamma + 0.8656 86.56%
Honey bee toxicity - 0.6983 69.83%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8500 85.00%

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
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.46% 99.23%
CHEMBL2581 P07339 Cathepsin D 96.17% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.57% 90.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 93.08% 93.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.30% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.09% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.33% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.04% 81.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.98% 93.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.07% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.83% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.25% 94.00%
CHEMBL3837 P07711 Cathepsin L 88.03% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.56% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.35% 93.03%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.55% 95.58%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.74% 90.08%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.01% 97.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.37% 88.42%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.08% 96.67%
CHEMBL4302 P08183 P-glycoprotein 1 82.00% 92.98%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.23% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.81% 98.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.25% 90.93%

Plants that contains it

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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

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PubChem 139588312
LOTUS LTS0196676
wikiData Q105179298