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Momordicilin

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 d87fb8c4-2ee3-44f4-8443-c87623368dee
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4S,4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4-[[(E)-2-hydroxyhex-3-en-2-yl]oxymethyl]-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
SMILES (Canonical) CCC=CC(C)(O)OCC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
SMILES (Isomeric) CC/C=C/C(C)(O)OC[C@@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CCC1=O)C)CC[C@H]4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C
InChI InChI=1S/C36H60O3/c1-10-11-17-36(9,38)39-23-33(6)27-15-20-35(8)28(32(27,5)19-16-29(33)37)13-12-26-30-25(3)24(2)14-18-31(30,4)21-22-34(26,35)7/h11,17,24-28,30,38H,10,12-16,18-23H2,1-9H3/b17-11+/t24-,25+,26-,27-,28-,30+,31-,32+,33-,34-,35-,36?/m1/s1
InChI Key UQBFECUQCTWGFC-RQSRHSMUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H60O3
Molecular Weight 540.90 g/mol
Exact Mass 540.45424577 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 9.90
Atomic LogP (AlogP) 8.98
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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189156-40-9
(4S,4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4-(((E)-2-hydroxyhex-3-en-2-yl)oxymethyl)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
(4S,4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4-[[(E)-2-hydroxyhex-3-en-2-yl]oxymethyl]-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
RefChem:159405
SCHEMBL29572973
DTXSID601318014
Q6897441

2D Structure

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2D Structure of Momordicilin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 - 0.7045 70.45%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7250 72.50%
OATP2B1 inhibitior - 0.5679 56.79%
OATP1B1 inhibitior + 0.8694 86.94%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9529 95.29%
P-glycoprotein inhibitior + 0.6611 66.11%
P-glycoprotein substrate - 0.6397 63.97%
CYP3A4 substrate + 0.7020 70.20%
CYP2C9 substrate - 0.8111 81.11%
CYP2D6 substrate - 0.8252 82.52%
CYP3A4 inhibition - 0.8539 85.39%
CYP2C9 inhibition - 0.6452 64.52%
CYP2C19 inhibition - 0.5970 59.70%
CYP2D6 inhibition - 0.9485 94.85%
CYP1A2 inhibition - 0.7053 70.53%
CYP2C8 inhibition + 0.6544 65.44%
CYP inhibitory promiscuity - 0.7850 78.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5544 55.44%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9344 93.44%
Skin irritation - 0.6383 63.83%
Skin corrosion - 0.9747 97.47%
Ames mutagenesis - 0.7108 71.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6842 68.42%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.7891 78.91%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8671 86.71%
Acute Oral Toxicity (c) III 0.6120 61.20%
Estrogen receptor binding + 0.6242 62.42%
Androgen receptor binding + 0.7544 75.44%
Thyroid receptor binding + 0.5941 59.41%
Glucocorticoid receptor binding + 0.7791 77.91%
Aromatase binding + 0.7152 71.52%
PPAR gamma + 0.6259 62.59%
Honey bee toxicity - 0.7000 70.00%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9953 99.53%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.66% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.42% 96.38%
CHEMBL2581 P07339 Cathepsin D 92.84% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.74% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 92.73% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.61% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.11% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 91.06% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.83% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.11% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.70% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.16% 96.61%
CHEMBL1902 P62942 FK506-binding protein 1A 86.63% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.56% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.44% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.18% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.10% 91.11%
CHEMBL233 P35372 Mu opioid receptor 83.94% 97.93%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.01% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.03% 92.62%
CHEMBL236 P41143 Delta opioid receptor 81.36% 99.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.45% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.23% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.22% 100.00%

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.
Momordica charantia

Cross-Links

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PubChem 102066427
LOTUS LTS0165901
wikiData Q6897441