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Methyl Lucidenate 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 c34fb022-8915-4280-be55-0a2a54364f81
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES (Canonical) CC(CCC(=O)OC)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C
SMILES (Isomeric) C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C
InChI InChI=1S/C28H42O7/c1-14(8-9-20(32)35-7)15-12-19(31)28(6)21-16(29)13-17-25(2,3)18(30)10-11-26(17,4)22(21)23(33)24(34)27(15,28)5/h14-18,24,29-30,34H,8-13H2,1-7H3/t14-,15-,16+,17+,18+,24-,26+,27+,28+/m1/s1
InChI Key MKRUQZJVIBXVNG-HNNUZJDUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O7
Molecular Weight 490.60 g/mol
Exact Mass 490.29305367 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.99
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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CHEMBL2203602

2D Structure

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2D Structure of Methyl Lucidenate C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.5897 58.97%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8683 86.83%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior - 0.3958 39.58%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.7606 76.06%
P-glycoprotein inhibitior - 0.4571 45.71%
P-glycoprotein substrate - 0.5327 53.27%
CYP3A4 substrate + 0.6820 68.20%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7606 76.06%
CYP2C9 inhibition - 0.7499 74.99%
CYP2C19 inhibition - 0.8540 85.40%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8849 88.49%
CYP2C8 inhibition - 0.6492 64.92%
CYP inhibitory promiscuity - 0.8763 87.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7091 70.91%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9315 93.15%
Skin irritation + 0.6221 62.21%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4944 49.44%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6342 63.42%
skin sensitisation - 0.8060 80.60%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6112 61.12%
Acute Oral Toxicity (c) III 0.3906 39.06%
Estrogen receptor binding + 0.6918 69.18%
Androgen receptor binding + 0.7400 74.00%
Thyroid receptor binding + 0.5882 58.82%
Glucocorticoid receptor binding + 0.7918 79.18%
Aromatase binding + 0.7402 74.02%
PPAR gamma + 0.5999 59.99%
Honey bee toxicity - 0.7039 70.39%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5362 53.62%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.22% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.19% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.43% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 93.93% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.21% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.88% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 92.74% 97.79%
CHEMBL2581 P07339 Cathepsin D 92.54% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.79% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 89.41% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 88.52% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.52% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.87% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.15% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.28% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 84.80% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.02% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.99% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 83.78% 98.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.45% 94.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.09% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.04% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.04% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.95% 95.56%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.88% 92.78%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.47% 91.07%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.41% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.87% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.43% 94.00%

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 11569423
LOTUS LTS0236389
wikiData Q105166172