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Actinomycin V

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 18ca163a-ced6-4a4c-b538-a489e007054d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-4,6-dimethyl-3-oxo-1-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-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/C62H84N12O17/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/h19-20,26-29,32-33,36-37,42-45,48-49H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1
InChI Key GQZJMUMSSGCVFS-IRFLANFNSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C62H84N12O17
Molecular Weight 1269.40 g/mol
Exact Mass 1268.60773926 g/mol
Topological Polar Surface Area (TPSA) 373.00 Ų
XlogP 2.80
Atomic LogP (AlogP) -0.10
H-Bond Acceptor 19
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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Actinomycin X2
18865-48-0
2-amino-4,6-dimethyl-3-oxo-1-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-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
CHEMBL4287110
HY-125747
CS-0093856
SR-01000872574
SR-01000872574-1

2D Structure

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2D Structure of Actinomycin V

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6825 68.25%
Caco-2 - 0.8567 85.67%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Nucleus 0.3958 39.58%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.9262 92.62%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9667 96.67%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.8674 86.74%
CYP3A4 substrate + 0.7192 71.92%
CYP2C9 substrate - 0.5872 58.72%
CYP2D6 substrate - 0.8454 84.54%
CYP3A4 inhibition - 0.8614 86.14%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.7023 70.23%
CYP inhibitory promiscuity - 0.8681 86.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6015 60.15%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7807 78.07%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7424 74.24%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.8875 88.75%
skin sensitisation - 0.8785 87.85%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6213 62.13%
Acute Oral Toxicity (c) I 0.8168 81.68%
Estrogen receptor binding + 0.8816 88.16%
Androgen receptor binding + 0.8444 84.44%
Thyroid receptor binding + 0.6421 64.21%
Glucocorticoid receptor binding + 0.7019 70.19%
Aromatase binding + 0.8650 86.50%
PPAR gamma + 0.8693 86.93%
Honey bee toxicity - 0.7354 73.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9078 90.78%

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
CHEMBL2581 P07339 Cathepsin D 96.07% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.61% 99.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 94.12% 93.65%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.53% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.35% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.63% 90.71%
CHEMBL3837 P07711 Cathepsin L 91.65% 96.61%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.26% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.69% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.46% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.21% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.87% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.70% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.67% 95.89%
CHEMBL4072 P07858 Cathepsin B 88.21% 93.67%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.93% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.82% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.50% 90.93%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.87% 88.42%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.74% 97.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.31% 96.67%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.29% 85.83%

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 10486576
LOTUS LTS0221876
wikiData Q105015625