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Ulithiacyclamide B

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 ec211a13-37b8-4ffb-bb04-3e26168c6d66
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (1S,4R,5S,8R,15S,18R,19S,22R)-8-benzyl-4,18-dimethyl-22-(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octazahexacyclo[13.13.4.12,5.19,12.116,19.123,26]hexatriaconta-2(36),9(35),11,16(34),23(33),25-hexaene-6,13,20,27-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H40N8O6S4/c1-16(2)10-20-34-40-22(12-50-34)28(44)38-25-15-53-52-14-24(32-42-26(17(3)48-32)30(46)36-20)39-29(45)23-13-51-35(41-23)21(11-19-8-6-5-7-9-19)37-31(47)27-18(4)49-33(25)43-27/h5-9,12-13,16-18,20-21,24-27H,10-11,14-15H2,1-4H3,(H,36,46)(H,37,47)(H,38,44)(H,39,45)/t17-,18-,20-,21-,24-,25-,26+,27+/m1/s1
InChI Key ALXRBWFBPYGRNS-CIQZLZIBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H40N8O6S4
Molecular Weight 797.00 g/mol
Exact Mass 796.19536572 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.88
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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122759-67-5
Ulithiacyclamide, 8-de(2-methylpropyl)-8-(phenylmethyl)-
(1S,4R,5S,8R,15S,18R,19S,22R)-8-benzyl-4,18-dimethyl-22-(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octazahexacyclo[13.13.4.12,5.19,12.116,19.123,26]hexatriaconta-2(36),9(35),11,16(34),23(33),25-hexaene-6,13,20,27-tetrone
CHEMBL451528
DTXSID70924269
8-Benzyl-4,18-dimethyl-22-(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octaazahexacyclo[13.13.4.1~2,5~.1~9,12~.1~16,19~.1~23,26~]hexatriaconta-2(36),6,9(35),11,13,16(34),20,23(33),25,27-decaene-6,13,20,27-tetrol

2D Structure

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2D Structure of Ulithiacyclamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9373 93.73%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4748 47.48%
OATP2B1 inhibitior + 0.5755 57.55%
OATP1B1 inhibitior + 0.8912 89.12%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9461 94.61%
P-glycoprotein inhibitior + 0.7923 79.23%
P-glycoprotein substrate + 0.6816 68.16%
CYP3A4 substrate + 0.6265 62.65%
CYP2C9 substrate - 0.7819 78.19%
CYP2D6 substrate - 0.8565 85.65%
CYP3A4 inhibition - 0.6925 69.25%
CYP2C9 inhibition - 0.7039 70.39%
CYP2C19 inhibition - 0.5901 59.01%
CYP2D6 inhibition - 0.8676 86.76%
CYP1A2 inhibition - 0.6772 67.72%
CYP2C8 inhibition + 0.5722 57.22%
CYP inhibitory promiscuity - 0.8152 81.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.6077 60.77%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.7676 76.76%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7885 78.85%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8278 82.78%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.5784 57.84%
Nephrotoxicity - 0.7025 70.25%
Acute Oral Toxicity (c) III 0.5831 58.31%
Estrogen receptor binding + 0.7815 78.15%
Androgen receptor binding + 0.7633 76.33%
Thyroid receptor binding + 0.6300 63.00%
Glucocorticoid receptor binding + 0.6646 66.46%
Aromatase binding + 0.6444 64.44%
PPAR gamma + 0.7385 73.85%
Honey bee toxicity - 0.7892 78.92%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9305 93.05%

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 97.99% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.40% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.23% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 92.98% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 91.93% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.50% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.70% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.86% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 88.11% 83.82%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.00% 93.03%
CHEMBL3891 P07384 Calpain 1 86.27% 93.04%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.57% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.43% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 84.24% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.11% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.36% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.83% 97.33%

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 3086606
LOTUS LTS0187031
wikiData Q104914427