PlantaeDB Logo
Login Sign-up

Longipedlactone M

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

Top
Internal ID b83eaa4b-e254-48d1-a084-65959362682f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(1S,9S,10R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate
SMILES (Canonical) CC1=CCC(OC1=O)C(C)C2(CCC3(C4CC(C5C(=CC4(CC3C2=C)O)C=CC(=O)OC5(C)C)OC(=O)C)C)O
SMILES (Isomeric) CC1=CC[C@@H](OC1=O)[C@H](C)[C@@]2(CC[C@]3([C@@H]4C[C@H]([C@@H]5C(=C[C@]4(C[C@H]3C2=C)O)C=CC(=O)OC5(C)C)OC(=O)C)C)O
InChI InChI=1S/C32H42O8/c1-17-8-10-23(39-28(17)35)19(3)32(37)13-12-30(7)22(18(32)2)16-31(36)15-21-9-11-26(34)40-29(5,6)27(21)24(14-25(30)31)38-20(4)33/h8-9,11,15,19,22-25,27,36-37H,2,10,12-14,16H2,1,3-7H3/t19-,22-,23+,24+,25-,27-,30+,31+,32-/m0/s1
InChI Key WUMNNWDKNWWLGB-FZIMZWKVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C32H42O8
Molecular Weight 554.70 g/mol
Exact Mass 554.28796829 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

Top
CHEMBL1077066

2D Structure

Top
2D Structure of Longipedlactone M

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9764 97.64%
Caco-2 - 0.7934 79.34%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8004 80.04%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8457 84.57%
OATP1B3 inhibitior - 0.3208 32.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6603 66.03%
BSEP inhibitior + 0.9405 94.05%
P-glycoprotein inhibitior + 0.7396 73.96%
P-glycoprotein substrate + 0.6456 64.56%
CYP3A4 substrate + 0.7438 74.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9185 91.85%
CYP3A4 inhibition - 0.6694 66.94%
CYP2C9 inhibition - 0.7680 76.80%
CYP2C19 inhibition - 0.8987 89.87%
CYP2D6 inhibition - 0.9527 95.27%
CYP1A2 inhibition - 0.7628 76.28%
CYP2C8 inhibition + 0.6101 61.01%
CYP inhibitory promiscuity - 0.9445 94.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5952 59.52%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9289 92.89%
Skin irritation + 0.5374 53.74%
Skin corrosion - 0.9163 91.63%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6925 69.25%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.7864 78.64%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7735 77.35%
Acute Oral Toxicity (c) I 0.4451 44.51%
Estrogen receptor binding + 0.7812 78.12%
Androgen receptor binding + 0.7039 70.39%
Thyroid receptor binding + 0.5807 58.07%
Glucocorticoid receptor binding + 0.7671 76.71%
Aromatase binding + 0.6637 66.37%
PPAR gamma + 0.6433 64.33%
Honey bee toxicity - 0.7404 74.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9953 99.53%

Targets

Top

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 98.09% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.18% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.25% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.47% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.35% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.92% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.16% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 88.66% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.12% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.26% 85.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.75% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.36% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.61% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 85.14% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.12% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.31% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.96% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.80% 94.08%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.12% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.76% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.61% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.42% 97.28%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.23% 80.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.31% 97.21%
CHEMBL4208 P20618 Proteasome component C5 80.25% 90.00%

Plants that contains it

Top
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.
Kadsura coccinea

Cross-Links

Top
PubChem 44626663
LOTUS LTS0064436
wikiData Q105313148