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Trinulactone 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 fb499e69-d7b7-41d7-957d-c2225e9616ac
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(1R,2S,4aR,6S,7S,8S,8aS,10aR)-2-hydroxy-8-[(2S)-4-hydroxy-2-methoxy-5-oxo-2H-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46ClNO8/c1-17-21(40-6)15-23-31(2)13-11-24(36)33(4,16-42-28(38)19-14-18(34)8-9-20(19)35-5)22(31)10-12-32(23,3)26(17)25-27(37)29(39)43-30(25)41-7/h8-9,14,17,21-24,26,30,35-37H,10-13,15-16H2,1-7H3/t17-,21+,22-,23?,24+,26-,30+,31+,32+,33+/m1/s1
InChI Key JZAICWSWHDLFSV-DXKRQLRWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46ClNO8
Molecular Weight 620.20 g/mol
Exact Mass 619.2911951 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.75
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Trinulactone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9850 98.50%
Caco-2 - 0.7724 77.24%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6485 64.85%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8262 82.62%
OATP1B3 inhibitior + 0.9073 90.73%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9863 98.63%
P-glycoprotein inhibitior + 0.7576 75.76%
P-glycoprotein substrate + 0.6586 65.86%
CYP3A4 substrate + 0.7709 77.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8601 86.01%
CYP3A4 inhibition + 0.5677 56.77%
CYP2C9 inhibition - 0.6214 62.14%
CYP2C19 inhibition - 0.6058 60.58%
CYP2D6 inhibition - 0.8511 85.11%
CYP1A2 inhibition - 0.5885 58.85%
CYP2C8 inhibition + 0.8233 82.33%
CYP inhibitory promiscuity + 0.5400 54.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8238 82.38%
Carcinogenicity (trinary) Danger 0.4360 43.60%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9252 92.52%
Skin irritation - 0.7260 72.60%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6461 64.61%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5297 52.97%
skin sensitisation - 0.8647 86.47%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5945 59.45%
Acute Oral Toxicity (c) III 0.5504 55.04%
Estrogen receptor binding + 0.8186 81.86%
Androgen receptor binding + 0.7541 75.41%
Thyroid receptor binding + 0.6012 60.12%
Glucocorticoid receptor binding + 0.7821 78.21%
Aromatase binding + 0.7863 78.63%
PPAR gamma + 0.7152 71.52%
Honey bee toxicity - 0.6484 64.84%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5747 57.47%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL204 P00734 Thrombin 99.40% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.85% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 97.16% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.27% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.66% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.66% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.97% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.91% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.39% 94.00%
CHEMBL2581 P07339 Cathepsin D 91.17% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.68% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.41% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.75% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 86.24% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.05% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 86.04% 91.19%
CHEMBL5028 O14672 ADAM10 85.52% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.18% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.85% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.53% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.48% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.99% 92.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.92% 96.38%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 82.86% 98.57%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.16% 90.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.02% 96.90%
CHEMBL299 P17252 Protein kinase C alpha 80.80% 98.03%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.68% 85.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.33% 93.03%
CHEMBL4530 P00488 Coagulation factor XIII 80.22% 96.00%
CHEMBL5957 P21589 5'-nucleotidase 80.07% 97.78%

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 146684452
LOTUS LTS0248134
wikiData Q105137317