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Moluccensin I

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 1f855193-f585-425c-bea6-c7e98136aaff
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name methyl 2-[(1S,2R,5R,6R,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-13-methoxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-18-yl]acetate
SMILES (Canonical) CC(=O)OC1C2(CC3(C1(C(=O)C4=C5CC(=O)OC(C5(CCC4C3(C2CC(=O)OC)C)C)C6=COC=C6)OC)O)C
SMILES (Isomeric) CC(=O)O[C@H]1[C@]2(C[C@@]3([C@]1(C(=O)C4=C5CC(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC)O)C
InChI InChI=1S/C30H36O10/c1-15(31)39-25-27(3)14-29(35)28(4,19(27)12-20(32)36-5)17-7-9-26(2)18(22(17)23(34)30(25,29)37-6)11-21(33)40-24(26)16-8-10-38-13-16/h8,10,13,17,19,24-25,35H,7,9,11-12,14H2,1-6H3/t17-,19-,24-,25-,26+,27-,28+,29+,30+/m0/s1
InChI Key DXAWUJPEJQPCGT-IQXSIFHKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O10
Molecular Weight 556.60 g/mol
Exact Mass 556.23084734 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 3.22
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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CHEMBL1076925

2D Structure

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2D Structure of Moluccensin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9844 98.44%
Caco-2 - 0.7374 73.74%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7988 79.88%
OATP2B1 inhibitior - 0.7166 71.66%
OATP1B1 inhibitior - 0.5357 53.57%
OATP1B3 inhibitior + 0.8071 80.71%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9626 96.26%
P-glycoprotein inhibitior + 0.7926 79.26%
P-glycoprotein substrate + 0.6010 60.10%
CYP3A4 substrate + 0.7049 70.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8945 89.45%
CYP3A4 inhibition + 0.7318 73.18%
CYP2C9 inhibition - 0.8728 87.28%
CYP2C19 inhibition - 0.8887 88.87%
CYP2D6 inhibition - 0.9184 91.84%
CYP1A2 inhibition - 0.8180 81.80%
CYP2C8 inhibition + 0.6728 67.28%
CYP inhibitory promiscuity - 0.8230 82.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4592 45.92%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8652 86.52%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9288 92.88%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6551 65.51%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8934 89.34%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5634 56.34%
Acute Oral Toxicity (c) I 0.7508 75.08%
Estrogen receptor binding + 0.8724 87.24%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding + 0.6554 65.54%
Glucocorticoid receptor binding + 0.8125 81.25%
Aromatase binding + 0.7557 75.57%
PPAR gamma + 0.7931 79.31%
Honey bee toxicity - 0.7932 79.32%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9886 98.86%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.92% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.55% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.22% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 94.10% 98.59%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.36% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.37% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.67% 94.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.11% 91.38%
CHEMBL4208 P20618 Proteasome component C5 87.08% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.83% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 86.74% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.73% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.95% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.85% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.73% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.67% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.66% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.20% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.37% 94.80%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.44% 95.71%
CHEMBL5028 O14672 ADAM10 82.35% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 82.32% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.50% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.16% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.52% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.01% 95.83%

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.
Xylocarpus moluccensis

Cross-Links

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PubChem 46184328
LOTUS LTS0227041
wikiData Q104990895