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Javanicin 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 a3401d0a-0b56-4484-8729-386246f48a5c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name [(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-11-methoxy-2,14,17-trimethyl-3-oxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
SMILES (Canonical) CC(=O)OC1CCC2CC3C4(C(CC(O3)OC)C(C(C(C4C2(C1=O)C)OC(=O)C5=CC6=C(C=C5)OCO6)OC(=O)C)(C)O)C
SMILES (Isomeric) CC(=O)O[C@H]1CC[C@@H]2C[C@@H]3[C@]4([C@@H](C[C@H](O3)OC)[C@]([C@@H]([C@H]([C@@H]4[C@]2(C1=O)C)OC(=O)C5=CC6=C(C=C5)OCO6)OC(=O)C)(C)O)C
InChI InChI=1S/C32H40O12/c1-15(33)41-20-10-8-18-12-23-31(4)22(13-24(38-6)43-23)32(5,37)28(42-16(2)34)25(26(31)30(18,3)27(20)35)44-29(36)17-7-9-19-21(11-17)40-14-39-19/h7,9,11,18,20,22-26,28,37H,8,10,12-14H2,1-6H3/t18-,20+,22-,23-,24+,25+,26-,28-,30+,31-,32+/m1/s1
InChI Key AXKONZQQIZYBRP-UFYCQJCNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H40O12
Molecular Weight 616.70 g/mol
Exact Mass 616.25197671 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.96
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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126167-89-3
DTXSID30925439
[(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-11-methoxy-2,14,17-trimethyl-3-oxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
18-Norpicrasan-1-one, 2,12-bis(acetyloxy)-11-((1,3-benzodioxol-5-ylcarbonyl)oxy)-13-hydroxy-16-methoxy-, (2alpha,11alpha,12beta,16beta)-
2,10-Bis(acetyloxy)-3-hydroxy-5-methoxy-3,11a,11c-trimethyl-11-oxohexadecahydrophenanthro[10,1-bc]pyran-1-yl 2H-1,3-benzodioxole-5-carboxylate

2D Structure

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2D Structure of Javanicin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9749 97.49%
Caco-2 - 0.7953 79.53%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8473 84.73%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.9202 92.02%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6864 68.64%
BSEP inhibitior + 0.9772 97.72%
P-glycoprotein inhibitior + 0.8170 81.70%
P-glycoprotein substrate + 0.5494 54.94%
CYP3A4 substrate + 0.6951 69.51%
CYP2C9 substrate - 0.8003 80.03%
CYP2D6 substrate - 0.8784 87.84%
CYP3A4 inhibition - 0.5720 57.20%
CYP2C9 inhibition - 0.8411 84.11%
CYP2C19 inhibition - 0.7965 79.65%
CYP2D6 inhibition - 0.9328 93.28%
CYP1A2 inhibition - 0.7121 71.21%
CYP2C8 inhibition + 0.6663 66.63%
CYP inhibitory promiscuity - 0.9095 90.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5940 59.40%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.7935 79.35%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4087 40.87%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5960 59.60%
skin sensitisation - 0.8779 87.79%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5545 55.45%
Acute Oral Toxicity (c) III 0.3214 32.14%
Estrogen receptor binding + 0.8148 81.48%
Androgen receptor binding + 0.6952 69.52%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8055 80.55%
Aromatase binding + 0.6873 68.73%
PPAR gamma + 0.7384 73.84%
Honey bee toxicity - 0.7740 77.40%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9543 95.43%

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 98.69% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.02% 96.77%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 97.24% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.62% 86.33%
CHEMBL4208 P20618 Proteasome component C5 94.19% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 93.51% 91.49%
CHEMBL2581 P07339 Cathepsin D 93.37% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 93.08% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.02% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.88% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.89% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.33% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.06% 94.45%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.28% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.07% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.02% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.84% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.19% 90.24%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.93% 83.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.91% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.59% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.38% 91.07%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.97% 80.96%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.89% 94.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.41% 94.42%

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.
Picrasma javanica

Cross-Links

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PubChem 196798
LOTUS LTS0018312
wikiData Q82899764