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Trinulactone D

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 3b011dbd-fa67-4bac-9f35-72e44faa905f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(1R,2S,4aR,6S,7S,8S,8aS,10aR)-8-[(2S)-4-hydroxy-2-methoxy-5-oxo-2H-furan-3-yl]-1-(hydroxymethyl)-6-methoxy-1,4a,7,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-2-yl] 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(42-28(38)19-14-18(34)8-9-20(19)35-5)33(4,16-36)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 VOCYXOXNTAZXSG-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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((1R,2S,4aR,6S,7S,8S,8aS,10aR)-8-((2S)-4-hydroxy-2-methoxy-5-oxo-2H-furan-3-yl)-1-(hydroxymethyl)-6-methoxy-1,4a,7,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-2-yl) 5-chloro-2-(methylamino)benzoate
[(1R,2S,4aR,6S,7S,8S,8aS,10aR)-8-[(2S)-4-hydroxy-2-methoxy-5-oxo-2H-furan-3-yl]-1-(hydroxymethyl)-6-methoxy-1,4a,7,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-2-yl] 5-chloro-2-(methylamino)benzoate
RefChem:191855
CHEBI:218415
[(1R,2S,4aR,6S,7S,8S,8aS,10aR)-8-[(2S)-4-hydroxy-2-methoxy-5-oxo-2H-uran-3-yl]-1-(hydroxymethyl)-6-methoxy-1,4a,7,8a-tetramethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-2-yl] 5-chloro-2-(methylamino)benzoate

2D Structure

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2D Structure of Trinulactone D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9716 97.16%
Caco-2 - 0.7850 78.50%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6633 66.33%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8144 81.44%
OATP1B3 inhibitior + 0.8852 88.52%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9783 97.83%
P-glycoprotein inhibitior + 0.7601 76.01%
P-glycoprotein substrate + 0.6773 67.73%
CYP3A4 substrate + 0.7648 76.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8636 86.36%
CYP3A4 inhibition + 0.5947 59.47%
CYP2C9 inhibition - 0.6401 64.01%
CYP2C19 inhibition - 0.5755 57.55%
CYP2D6 inhibition - 0.8414 84.14%
CYP1A2 inhibition - 0.6078 60.78%
CYP2C8 inhibition + 0.8089 80.89%
CYP inhibitory promiscuity + 0.6281 62.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7838 78.38%
Carcinogenicity (trinary) Danger 0.4569 45.69%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9306 93.06%
Skin irritation - 0.7320 73.20%
Skin corrosion - 0.9331 93.31%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6580 65.80%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5621 56.21%
skin sensitisation - 0.8647 86.47%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7159 71.59%
Acute Oral Toxicity (c) III 0.6009 60.09%
Estrogen receptor binding + 0.8181 81.81%
Androgen receptor binding + 0.7525 75.25%
Thyroid receptor binding + 0.6048 60.48%
Glucocorticoid receptor binding + 0.7692 76.92%
Aromatase binding + 0.7916 79.16%
PPAR gamma + 0.7308 73.08%
Honey bee toxicity - 0.6525 65.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5347 53.47%
Fish aquatic toxicity + 0.9974 99.74%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.86% 91.11%
CHEMBL204 P00734 Thrombin 97.99% 96.01%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.99% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.29% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.15% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.83% 94.00%
CHEMBL2581 P07339 Cathepsin D 90.61% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.03% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.58% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 89.00% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.66% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.59% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.57% 92.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.32% 100.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 83.84% 97.50%
CHEMBL4530 P00488 Coagulation factor XIII 83.60% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.52% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 83.18% 98.03%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.06% 95.17%
CHEMBL5028 O14672 ADAM10 83.04% 97.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.68% 86.92%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.01% 91.65%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.47% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.46% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 80.45% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.27% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.24% 96.90%

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 146684453
LOTUS LTS0126282
wikiData Q105290120