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Kulokekahilide-1

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 ad56bd0b-8691-481e-b947-67d149911ba3
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,12R,15S,18S,24S,27R,28R,31S)-24-benzyl-13,27-dimethyl-3-[(2R)-1-phenylpropan-2-yl]-12,15-di(propan-2-yl)-28-propyl-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/C53H74N6O10/c1-9-19-38-35(7)52(66)68-42(31-37-22-14-11-15-23-37)48(62)59-29-18-26-41(59)53(67)69-45(33(4)5)51(65)56(8)44(32(2)3)50(64)58-28-17-25-40(58)47(61)55-43(34(6)30-36-20-12-10-13-21-36)49(63)57-27-16-24-39(57)46(60)54-38/h10-15,20-23,32-35,38-45H,9,16-19,24-31H2,1-8H3,(H,54,60)(H,55,61)/t34-,35-,38-,39+,40+,41+,42+,43+,44-,45+/m1/s1
InChI Key HEQFVTIDWBACAH-MGRSABLUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H74N6O10
Molecular Weight 955.20 g/mol
Exact Mass 954.54664258 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 4.46
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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Kulokekahilide 1
415896-89-8
DTXSID601046069
(3S,6S,12R,15S,18S,24S,27R,28R,31S)-24-Benzyl-13,27-dimethyl-3-[(2R)-1-phenylpropan-2-yl]-12,15-di(propan-2-yl)-28-propyl-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

2D Structure

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2D Structure of Kulokekahilide-1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7807 78.07%
Caco-2 - 0.8548 85.48%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5830 58.30%
OATP2B1 inhibitior - 0.7045 70.45%
OATP1B1 inhibitior + 0.8319 83.19%
OATP1B3 inhibitior + 0.9102 91.02%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9161 91.61%
P-glycoprotein inhibitior + 0.7731 77.31%
P-glycoprotein substrate + 0.8243 82.43%
CYP3A4 substrate + 0.6837 68.37%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.5524 55.24%
CYP2C9 inhibition - 0.7088 70.88%
CYP2C19 inhibition - 0.6100 61.00%
CYP2D6 inhibition - 0.8690 86.90%
CYP1A2 inhibition - 0.9481 94.81%
CYP2C8 inhibition + 0.5632 56.32%
CYP inhibitory promiscuity - 0.8843 88.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6084 60.84%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9094 90.94%
Skin irritation - 0.8054 80.54%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6885 68.85%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6118 61.18%
skin sensitisation - 0.9095 90.95%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5845 58.45%
Acute Oral Toxicity (c) III 0.6766 67.66%
Estrogen receptor binding + 0.8317 83.17%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding + 0.6318 63.18%
Glucocorticoid receptor binding + 0.6960 69.60%
Aromatase binding + 0.6146 61.46%
PPAR gamma + 0.8248 82.48%
Honey bee toxicity - 0.7671 76.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9631 96.31%

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 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.82% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.24% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.20% 97.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.15% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.12% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.28% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.15% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 91.66% 97.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.77% 99.18%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.86% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 88.54% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.17% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.09% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.45% 86.33%
CHEMBL1978 P11511 Cytochrome P450 19A1 86.96% 91.76%
CHEMBL4072 P07858 Cathepsin B 86.90% 93.67%
CHEMBL3837 P07711 Cathepsin L 86.03% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.63% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.41% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.55% 97.09%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.27% 92.12%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.01% 85.14%
CHEMBL4447 Q9Y337 Kallikrein 5 81.25% 87.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.76% 94.66%

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 10486059
LOTUS LTS0195981
wikiData Q105026983