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Homodolastatin 16

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 73505eb8-d8bf-4469-ad2d-142b7e1dc55e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (6S,12R,15R,18S,31S)-12-[(2R)-butan-2-yl]-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-15,28-di(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexazatetracyclo[29.3.0.06,10.018,22]tetratriacontane-2,5,11,14,17,23,26,30-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H72N6O10/c1-11-29(6)39-45(59)53-24-16-21-35(53)42(56)50-38(30(7)26-33-18-13-12-14-19-33)44(58)52-23-15-20-34(52)41(55)49-37(27(2)3)31(8)47(61)63-32(9)43(57)54-25-17-22-36(54)48(62)64-40(28(4)5)46(60)51(39)10/h12-14,18-19,27-32,34-40H,11,15-17,20-26H2,1-10H3,(H,49,55)(H,50,56)/t29-,30?,31?,32?,34+,35+,36+,37?,38?,39-,40-/m1/s1
InChI Key FHDYETHRKSGXJQ-BHNJPRHWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72N6O10
Molecular Weight 893.10 g/mol
Exact Mass 892.53099251 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 3.49
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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DTXSID401047304
544417-31-4
(6S,12R,15R,18S,31S)-12-[(2R)-Butan-2-yl]-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-15,28-di(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexazatetracyclo[29.3.0.06,10.018,22]tetratriacontane-2,5,11,14,17,23,26,30-octone
(6S,12R,15R,18S,31S)-12-((2R)-butan-2-yl)-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-15,28-di(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexazatetracyclo(29.3.0.06,10.018,22)tetratriacontane-2,5,11,14,17,23,26,30-octone
RefChem:146723
DTXCID801528914
(6S,12R,15R,18S,31S)-12-butan-2-yl-13,24,27-trimethyl-3-(1-phenylpropan-2-yl)-15,28-di(propan-2-yl)-16,25-dioxa-1,4,10,13,22,29-hexazatetracyclo(29.3.0.06,10.018,22)tetratriacontane-2,5,11,14,17,23,26,30-octone
CHEBI:214688

2D Structure

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2D Structure of Homodolastatin 16

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5418 54.18%
Caco-2 - 0.8484 84.84%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4214 42.14%
OATP2B1 inhibitior - 0.5666 56.66%
OATP1B1 inhibitior + 0.8279 82.79%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8737 87.37%
P-glycoprotein inhibitior + 0.7767 77.67%
P-glycoprotein substrate + 0.7995 79.95%
CYP3A4 substrate + 0.6661 66.61%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.8088 80.88%
CYP2C9 inhibition - 0.7591 75.91%
CYP2C19 inhibition - 0.7112 71.12%
CYP2D6 inhibition - 0.8821 88.21%
CYP1A2 inhibition - 0.8688 86.88%
CYP2C8 inhibition + 0.4933 49.33%
CYP inhibitory promiscuity - 0.8725 87.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6320 63.20%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9094 90.94%
Skin irritation - 0.7953 79.53%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4618 46.18%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.7143 71.43%
skin sensitisation - 0.8943 89.43%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6317 63.17%
Acute Oral Toxicity (c) III 0.6913 69.13%
Estrogen receptor binding + 0.8180 81.80%
Androgen receptor binding + 0.7367 73.67%
Thyroid receptor binding + 0.5938 59.38%
Glucocorticoid receptor binding + 0.7235 72.35%
Aromatase binding + 0.6112 61.12%
PPAR gamma + 0.7938 79.38%
Honey bee toxicity - 0.7998 79.98%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8506 85.06%

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 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL4072 P07858 Cathepsin B 94.22% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.76% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 93.41% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.94% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.73% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.67% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.63% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.10% 97.25%
CHEMBL3837 P07711 Cathepsin L 89.44% 96.61%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.26% 99.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.49% 93.03%
CHEMBL220 P22303 Acetylcholinesterase 87.62% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.46% 98.33%
CHEMBL1978 P11511 Cytochrome P450 19A1 85.65% 91.76%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.40% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.73% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 84.42% 97.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.08% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.99% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.85% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.48% 96.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.78% 94.66%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.14% 92.67%

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 21629651
LOTUS LTS0186205
wikiData Q77561820