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(3S,6S,9S,12R,15R,18S)-15-[(2S)-Butan-2-yl]-4-methyl-3,9,12-tris(2-methylpropyl)-6,18-di(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacy clooctadecane-2,5,8,11,14,17-hexone

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 c43db00a-ede2-47d9-b8da-574487250d64
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 15-butan-2-yl-4-methyl-3,9,12-tris(2-methylpropyl)-6,18-di(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N1)C(C)C)CC(C)C)C)C(C)C)CC(C)C)CC(C)C
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N1)C(C)C)CC(C)C)C)C(C)C)CC(C)C)CC(C)C
InChI InChI=1S/C35H62N4O8/c1-14-23(12)28-31(41)36-24(15-18(2)3)34(44)46-26(17-20(6)7)30(40)37-27(21(8)9)33(43)39(13)25(16-19(4)5)35(45)47-29(22(10)11)32(42)38-28/h18-29H,14-17H2,1-13H3,(H,36,41)(H,37,40)(H,38,42)
InChI Key FUGMHZCDRCPQDM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62N4O8
Molecular Weight 666.90 g/mol
Exact Mass 666.45676495 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 3.60
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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HY-P2585
CS-0136004
(3S,6S,9S,12R,15R,18S)-15-[(2S)-Butan-2-yl]-4-methyl-3,9,12-tris(2-methylpropyl)-6,18-di(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacy clooctadecane-2,5,8,11,14,17-hexone

2D Structure

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2D Structure of (3S,6S,9S,12R,15R,18S)-15-[(2S)-Butan-2-yl]-4-methyl-3,9,12-tris(2-methylpropyl)-6,18-di(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacy clooctadecane-2,5,8,11,14,17-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6098 60.98%
Caco-2 - 0.7930 79.30%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.6249 62.49%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.8175 81.75%
OATP1B3 inhibitior + 0.9046 90.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8818 88.18%
BSEP inhibitior - 0.5135 51.35%
P-glycoprotein inhibitior + 0.7341 73.41%
P-glycoprotein substrate + 0.7217 72.17%
CYP3A4 substrate + 0.6022 60.22%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.7096 70.96%
CYP2C9 inhibition - 0.9207 92.07%
CYP2C19 inhibition - 0.8432 84.32%
CYP2D6 inhibition - 0.9374 93.74%
CYP1A2 inhibition - 0.9144 91.44%
CYP2C8 inhibition - 0.8190 81.90%
CYP inhibitory promiscuity - 0.9902 99.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8507 85.07%
Carcinogenicity (trinary) Non-required 0.6468 64.68%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.7706 77.06%
Skin corrosion - 0.9182 91.82%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6130 61.30%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6707 67.07%
skin sensitisation - 0.8808 88.08%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.5911 59.11%
Acute Oral Toxicity (c) III 0.6377 63.77%
Estrogen receptor binding + 0.7704 77.04%
Androgen receptor binding + 0.6129 61.29%
Thyroid receptor binding + 0.5652 56.52%
Glucocorticoid receptor binding + 0.7041 70.41%
Aromatase binding + 0.6735 67.35%
PPAR gamma + 0.6606 66.06%
Honey bee toxicity - 0.7828 78.28%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.6126 61.26%

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 96.63% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.23% 97.25%
CHEMBL1949 P62937 Cyclophilin A 96.03% 98.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL3837 P07711 Cathepsin L 95.16% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.52% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 92.42% 98.59%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.27% 96.31%
CHEMBL4072 P07858 Cathepsin B 90.58% 93.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.54% 94.66%
CHEMBL1937 Q92769 Histone deacetylase 2 87.71% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.71% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.68% 88.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.83% 92.12%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.13% 94.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.07% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.64% 85.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.09% 89.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.48% 95.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.19% 96.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 14588345
LOTUS LTS0105387
wikiData Q104166782