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Thaimoluccensin C

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 fcaa7b6f-c10e-45e4-8649-85dbb79b31b4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H40O11/c1-16(2)27(38)44-32-15-30(5)21(13-22(35)40-7)31(32,6)19-8-10-29(4)20(12-23(36)43-26(29)18-9-11-41-14-18)24(19)25(37)33(32,39)28(30)42-17(3)34/h9,11,14,16,19,21,26,28,39H,8,10,12-13,15H2,1-7H3/t19-,21-,26-,28-,29+,30-,31+,32+,33+/m0/s1
InChI Key IENWPORLKIQAKR-YHDZOFGMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H40O11
Molecular Weight 612.70 g/mol
Exact Mass 612.25706209 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.77
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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((1S,2R,5R,6R,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo(13.2.1.02,11.05,10.013,17)octadec-10-en-17-yl) 2-methylpropanoate
[(1S,2R,5R,6R,13R,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-17-yl] 2-methylpropanoate
RefChem:189007
CHEMBL1808136

2D Structure

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2D Structure of Thaimoluccensin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9871 98.71%
Caco-2 - 0.7862 78.62%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8486 84.86%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior - 0.5000 50.00%
OATP1B3 inhibitior - 0.7455 74.55%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9537 95.37%
P-glycoprotein inhibitior + 0.7957 79.57%
P-glycoprotein substrate + 0.6677 66.77%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8959 89.59%
CYP3A4 inhibition + 0.6828 68.28%
CYP2C9 inhibition - 0.6964 69.64%
CYP2C19 inhibition - 0.7893 78.93%
CYP2D6 inhibition - 0.9234 92.34%
CYP1A2 inhibition - 0.7695 76.95%
CYP2C8 inhibition + 0.7011 70.11%
CYP inhibitory promiscuity - 0.7243 72.43%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4848 48.48%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8634 86.34%
Skin irritation - 0.6196 61.96%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3712 37.12%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5185 51.85%
skin sensitisation - 0.8741 87.41%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5893 58.93%
Acute Oral Toxicity (c) I 0.7399 73.99%
Estrogen receptor binding + 0.8239 82.39%
Androgen receptor binding + 0.7549 75.49%
Thyroid receptor binding + 0.6222 62.22%
Glucocorticoid receptor binding + 0.8273 82.73%
Aromatase binding + 0.7331 73.31%
PPAR gamma + 0.8074 80.74%
Honey bee toxicity - 0.7772 77.72%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9952 99.52%

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 99.56% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.40% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.35% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 93.91% 90.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.99% 92.88%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.47% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.08% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.74% 95.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.87% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.00% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.36% 94.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.05% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.19% 86.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.02% 94.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.85% 91.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.64% 97.33%
CHEMBL5028 O14672 ADAM10 85.44% 97.50%
CHEMBL255 P29275 Adenosine A2b receptor 85.29% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.45% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.38% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.47% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.56% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 81.20% 91.19%
CHEMBL4208 P20618 Proteasome component C5 80.88% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.21% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.20% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.18% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.15% 97.28%

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 53363215
NPASS NPC94763
ChEMBL CHEMBL1808136
LOTUS LTS0200821
wikiData Q105111880