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(2R,5R,11S,12S,15R,18R,21R,24R,27R,28R,31R)-12,14,28,30-tetramethyl-11,27-bis(pent-4-ynyl)-2,5,8,15,18,21,24,31-octa(propan-2-yl)-1,4,17,20-tetraoxa-7,10,14,23,26,30-hexazacyclodotriacontane-3,6,9,13,16,19,22,25,29,32-decone

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 ea2053fd-45b9-42dc-a1c9-d052aeadf8cf
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R,5R,11S,12S,15R,18R,21R,24R,27R,28R,31R)-12,14,28,30-tetramethyl-11,27-bis(pent-4-ynyl)-2,5,8,15,18,21,24,31-octa(propan-2-yl)-1,4,17,20-tetraoxa-7,10,14,23,26,30-hexazacyclodotriacontane-3,6,9,13,16,19,22,25,29,32-decone
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)C(OC(=O)C(OC(=O)C(N(C(=O)C(C(NC(=O)C(NC(=O)C(OC(=O)C(OC(=O)C(N(C1=O)C)C(C)C)C(C)C)C(C)C)C(C)C)CCCC#C)C)C)C(C)C)C(C)C)C(C)C)C(C)C)CCCC#C
SMILES (Isomeric) C[C@@H]1[C@H](NC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](N(C(=O)[C@H]([C@@H](NC(=O)C(NC(=O)[C@H](OC(=O)[C@H](OC(=O)[C@H](N(C1=O)C)C(C)C)C(C)C)C(C)C)C(C)C)CCCC#C)C)C)C(C)C)C(C)C)C(C)C)C(C)C)CCCC#C
InChI InChI=1S/C60H98N6O14/c1-23-25-27-29-41-39(19)55(71)65(21)45(33(7)8)57(73)79-49(37(15)16)59(75)78-48(36(13)14)54(70)64-44(32(5)6)52(68)62-42(30-28-26-24-2)40(20)56(72)66(22)46(34(9)10)58(74)80-50(38(17)18)60(76)77-47(35(11)12)53(69)63-43(31(3)4)51(67)61-41/h1-2,31-50H,25-30H2,3-22H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t39-,40+,41-,42+,43-,44?,45-,46-,47-,48-,49-,50-/m1/s1
InChI Key BJRTZUAZAFIISW-WHCQMJJISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H98N6O14
Molecular Weight 1127.50 g/mol
Exact Mass 1126.71410182 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 10.70
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,5R,11S,12S,15R,18R,21R,24R,27R,28R,31R)-12,14,28,30-tetramethyl-11,27-bis(pent-4-ynyl)-2,5,8,15,18,21,24,31-octa(propan-2-yl)-1,4,17,20-tetraoxa-7,10,14,23,26,30-hexazacyclodotriacontane-3,6,9,13,16,19,22,25,29,32-decone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8351 83.51%
Caco-2 - 0.8564 85.64%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.4396 43.96%
OATP2B1 inhibitior - 0.7186 71.86%
OATP1B1 inhibitior + 0.8708 87.08%
OATP1B3 inhibitior + 0.9224 92.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8640 86.40%
BSEP inhibitior + 0.7246 72.46%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate + 0.6767 67.67%
CYP3A4 substrate + 0.6166 61.66%
CYP2C9 substrate - 0.5888 58.88%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition + 0.5756 57.56%
CYP2C9 inhibition - 0.8524 85.24%
CYP2C19 inhibition - 0.8519 85.19%
CYP2D6 inhibition - 0.9250 92.50%
CYP1A2 inhibition - 0.9070 90.70%
CYP2C8 inhibition - 0.8062 80.62%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6354 63.54%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7766 77.66%
Skin corrosion - 0.9152 91.52%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6627 66.27%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8707 87.07%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6409 64.09%
Acute Oral Toxicity (c) III 0.6310 63.10%
Estrogen receptor binding + 0.7763 77.63%
Androgen receptor binding + 0.7215 72.15%
Thyroid receptor binding + 0.6211 62.11%
Glucocorticoid receptor binding + 0.7078 70.78%
Aromatase binding + 0.6317 63.17%
PPAR gamma + 0.7865 78.65%
Honey bee toxicity - 0.8394 83.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.6380 63.80%

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
CHEMBL4072 P07858 Cathepsin B 97.43% 93.67%
CHEMBL3837 P07711 Cathepsin L 97.38% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.37% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.98% 96.09%
CHEMBL321 P14780 Matrix metalloproteinase 9 95.94% 92.12%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.16% 90.08%
CHEMBL2581 P07339 Cathepsin D 93.98% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.88% 85.14%
CHEMBL1949 P62937 Cyclophilin A 92.98% 98.57%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.82% 96.31%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 91.20% 89.67%
CHEMBL1937 Q92769 Histone deacetylase 2 90.35% 94.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.28% 89.34%
CHEMBL255 P29275 Adenosine A2b receptor 88.26% 98.59%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.14% 94.66%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.99% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 86.71% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.21% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.53% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 85.27% 94.73%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.89% 88.56%
CHEMBL1978 P11511 Cytochrome P450 19A1 81.87% 91.76%
CHEMBL228 P31645 Serotonin transporter 81.14% 95.51%
CHEMBL299 P17252 Protein kinase C alpha 80.64% 98.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.58% 96.00%

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 101752790
LOTUS LTS0240690
wikiData Q104937330