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Viridogrisein I

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 92eeeebe-c41d-47c7-aa87-8dc3b6f7b7e3
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-[(2S)-3-methylbutan-2-yl]-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide
SMILES (Canonical) CC1C(C(=O)NC(C(=O)N2CC(CC2C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C3=CC=CC=C3)C)C)C(C)C(C)C)C)C)O)CC(C)C)NC(=O)C4=C(C=CC=N4)O
SMILES (Isomeric) C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2C[C@@H](C[C@@H]2C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C3=CC=CC=C3)C)C)[C@@H](C)C(C)C)C)C)O)CC(C)C)NC(=O)C4=C(C=CC=N4)O
InChI InChI=1S/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H2,1-10H3,(H,46,58)(H,47,56)(H,48,57)/t25-,26-,27+,29+,30+,31+,34-,36-,37-/m0/s1
InChI Key SATIISJKSAELDC-ZIOPZPSVSA-N
Popularity 19 references in papers

Physical and Chemical Properties

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Molecular Formula C44H62N8O11
Molecular Weight 879.00 g/mol
Exact Mass 878.45380482 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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Viridogrisein I
Etamycin A
299-20-7
Neoviridogrisein IV
PAF72P8T3G
Antibiotic K-179
Antibiotic F-1370A
3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-[(2S)-3-methylbutan-2-yl]-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide
UNII-PAF72P8T3G
BRN 0078383
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Viridogrisein I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5452 54.52%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4191 41.91%
OATP2B1 inhibitior - 0.5764 57.64%
OATP1B1 inhibitior + 0.8173 81.73%
OATP1B3 inhibitior + 0.9147 91.47%
MATE1 inhibitior - 0.7069 70.69%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7706 77.06%
P-glycoprotein inhibitior + 0.7526 75.26%
P-glycoprotein substrate + 0.8894 88.94%
CYP3A4 substrate + 0.7179 71.79%
CYP2C9 substrate + 0.6019 60.19%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.9507 95.07%
CYP2C9 inhibition - 0.8076 80.76%
CYP2C19 inhibition - 0.7952 79.52%
CYP2D6 inhibition - 0.8711 87.11%
CYP1A2 inhibition - 0.9190 91.90%
CYP2C8 inhibition + 0.7383 73.83%
CYP inhibitory promiscuity - 0.9271 92.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5873 58.73%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.7922 79.22%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3945 39.45%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6461 64.61%
skin sensitisation - 0.8819 88.19%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7960 79.60%
Acute Oral Toxicity (c) III 0.5350 53.50%
Estrogen receptor binding + 0.8199 81.99%
Androgen receptor binding + 0.7647 76.47%
Thyroid receptor binding + 0.5807 58.07%
Glucocorticoid receptor binding + 0.7138 71.38%
Aromatase binding + 0.6004 60.04%
PPAR gamma + 0.8081 80.81%
Honey bee toxicity - 0.6788 67.88%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9285 92.85%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.29% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.90% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.68% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.42% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.13% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.31% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.60% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.44% 97.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.96% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.51% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.97% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.00% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.91% 99.15%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.57% 95.71%
CHEMBL3891 P07384 Calpain 1 82.59% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 82.59% 94.73%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.96% 89.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.73% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.46% 90.71%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.80% 92.12%
CHEMBL1949 P62937 Cyclophilin A 80.07% 98.57%

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 91865074
LOTUS LTS0104945
wikiData Q105249131