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Methyl lucidenate A

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 c44b8aa7-3d94-47a3-992b-225f7c00c4f1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (4R)-4-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES (Canonical) CC(CCC(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
SMILES (Isomeric) C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
InChI InChI=1S/C28H40O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19,29H,8-14H2,1-7H3/t15-,16-,17+,19+,26+,27-,28+/m1/s1
InChI Key AVSUQFFHBSVWRI-NZXXOGSYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O6
Molecular Weight 472.60 g/mol
Exact Mass 472.28248899 g/mol
Topological Polar Surface Area (TPSA) 97.70 Ų
XlogP 2.40
Atomic LogP (AlogP) 4.22
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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105742-79-8
CHEMBL460970
AVSUQFFHBSVWRI-NZXXOGSYSA-
AKOS040763078
F92799
InChI=1/C28H40O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19,29H,8-14H2,1-7H3/t15-,16-,17+,19+,26+,27-,28+/m1/s1

2D Structure

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2D Structure of Methyl lucidenate A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9948 99.48%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8461 84.61%
OATP2B1 inhibitior - 0.8623 86.23%
OATP1B1 inhibitior + 0.8246 82.46%
OATP1B3 inhibitior - 0.2225 22.25%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7826 78.26%
P-glycoprotein inhibitior + 0.6321 63.21%
P-glycoprotein substrate + 0.5165 51.65%
CYP3A4 substrate + 0.6750 67.50%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7730 77.30%
CYP2C9 inhibition - 0.8311 83.11%
CYP2C19 inhibition - 0.9403 94.03%
CYP2D6 inhibition - 0.9510 95.10%
CYP1A2 inhibition - 0.9370 93.70%
CYP2C8 inhibition + 0.4631 46.31%
CYP inhibitory promiscuity - 0.9134 91.34%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6980 69.80%
Eye corrosion - 0.9947 99.47%
Eye irritation - 0.9405 94.05%
Skin irritation + 0.5897 58.97%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3632 36.32%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.7455 74.55%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7827 78.27%
Acute Oral Toxicity (c) III 0.5980 59.80%
Estrogen receptor binding + 0.6901 69.01%
Androgen receptor binding + 0.7034 70.34%
Thyroid receptor binding + 0.6615 66.15%
Glucocorticoid receptor binding + 0.8077 80.77%
Aromatase binding + 0.6716 67.16%
PPAR gamma + 0.6300 63.00%
Honey bee toxicity - 0.6013 60.13%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9946 99.46%

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 97.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.42% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.27% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 93.95% 98.03%
CHEMBL2581 P07339 Cathepsin D 93.46% 98.95%
CHEMBL240 Q12809 HERG 93.35% 89.76%
CHEMBL2996 Q05655 Protein kinase C delta 92.82% 97.79%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.64% 85.30%
CHEMBL340 P08684 Cytochrome P450 3A4 91.26% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.31% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 88.97% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.60% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.56% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 86.37% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.82% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.17% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.25% 85.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.51% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.45% 99.17%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.09% 88.84%
CHEMBL5028 O14672 ADAM10 82.81% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.55% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.44% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.23% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 82.19% 94.75%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.47% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.19% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.81% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.53% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.04% 93.56%

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 21636089
LOTUS LTS0059590
wikiData Q104919783