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Obyanamide

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 a77c4e8f-7292-4041-ac3e-861a1cdbd66d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,5S,8S,11S,15S)-5-benzyl-15-ethyl-2,6,9,11-tetramethyl-8-propan-2-yl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H41N5O6S/c1-8-21-15-24(36)41-19(5)29(39)35(7)25(17(2)3)30(40)34(6)23(14-20-12-10-9-11-13-20)27(38)31-18(4)28-33-22(16-42-28)26(37)32-21/h9-13,16-19,21,23,25H,8,14-15H2,1-7H3,(H,31,38)(H,32,37)/t18-,19-,21-,23-,25-/m0/s1
InChI Key HTERYHQTEBIQTA-USLAZGEGSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C30H41N5O6S
Molecular Weight 599.70 g/mol
Exact Mass 599.27775522 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.72
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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CHEBI:66805
DTXSID401335266
(2S,5S,8S,11S,15S)-5-benzyl-15-ethyl-2,6,9,11-tetramethyl-8-(propan-2-yl)-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
(4S,8S,11S,14S,17S)-14-benzyl-4-ethyl-8,10,13,17-tetramethyl-11-propan-2-yl-7-oxa-19-thia-3,10,13,16,21-pentazabicyclo[16.2.1]henicosa-1(20),18(21)-diene-2,6,9,12,15-pentone
(2S,5S,8S,11S,15S)-5-benzyl-15-ethyl-2,6,9,11-tetramethyl-8-(propan-2-yl)-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo(16.2.1)henicosa-1(21),18-diene-4,7,10,13,17-pentone
(4S,8S,11S,14S,17S)-14-Benzyl-4-ethyl-8,10,13,17-tetramethyl-11-propan-2-yl-7-oxa-19-thia-3,10,13,16,21-pentazabicyclo(16.2.1)henicosa-1(20),18(21)-diene-2,6,9,12,15-pentone
RefChem:167430
DTXCID801765005
(2S,5S,8S,11S,15R)-5-benzyl-15-ethyl-2,6,9,11-tetramethyl-8-propan-2-yl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo(16.2.1)henicosa-1(21),18-diene-4,7,10,13,17-pentone
(2S,5S,8S,11S,15S)-5-benzyl-15-ethyl-2,6,9,11-tetramethyl-8-propan-2-yl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo(16.2.1)henicosa-1(21),18-diene-4,7,10,13,17-pentone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Obyanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7322 73.22%
Caco-2 - 0.7662 76.62%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4768 47.68%
OATP2B1 inhibitior + 0.5735 57.35%
OATP1B1 inhibitior + 0.8452 84.52%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8400 84.00%
P-glycoprotein inhibitior + 0.8458 84.58%
P-glycoprotein substrate + 0.7338 73.38%
CYP3A4 substrate + 0.6483 64.83%
CYP2C9 substrate - 0.6093 60.93%
CYP2D6 substrate - 0.8735 87.35%
CYP3A4 inhibition - 0.8523 85.23%
CYP2C9 inhibition - 0.7706 77.06%
CYP2C19 inhibition - 0.6958 69.58%
CYP2D6 inhibition - 0.8987 89.87%
CYP1A2 inhibition - 0.7186 71.86%
CYP2C8 inhibition + 0.6147 61.47%
CYP inhibitory promiscuity - 0.8181 81.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7207 72.07%
Carcinogenicity (trinary) Non-required 0.6125 61.25%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9496 94.96%
Skin irritation - 0.7706 77.06%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis + 0.5146 51.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7772 77.72%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6628 66.28%
skin sensitisation - 0.8167 81.67%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8417 84.17%
Acute Oral Toxicity (c) III 0.5947 59.47%
Estrogen receptor binding + 0.7361 73.61%
Androgen receptor binding + 0.7341 73.41%
Thyroid receptor binding + 0.6247 62.47%
Glucocorticoid receptor binding + 0.7468 74.68%
Aromatase binding + 0.5344 53.44%
PPAR gamma + 0.7139 71.39%
Honey bee toxicity - 0.8478 84.78%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8418 84.18%

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 99.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.85% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.71% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.96% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.40% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.38% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.70% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.82% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.20% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.47% 86.33%
CHEMBL1949 P62937 Cyclophilin A 87.19% 98.57%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.16% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.89% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.53% 94.45%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.53% 95.34%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.19% 85.11%
CHEMBL3891 P07384 Calpain 1 83.01% 93.04%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.22% 85.94%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.82% 98.33%
CHEMBL3401 O75469 Pregnane X receptor 80.87% 94.73%

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 636989
LOTUS LTS0108787
wikiData Q27135437