PlantaeDB Logo
Login Sign-up

Longipedlactone P

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 6c0fd123-70d9-498e-9444-39020c94bdc0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(1R,2R,4S,10S,11R,13S,14R,17R,19R)-1,17-dihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxo-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-11-yl] acetate
SMILES (Canonical) CC1=CCC(OC1=O)C(C)C2(CCC3(C4CC(C5C(OC(=O)C=CC56C(C4(CC3C2=C)O)O6)(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]5[C@@]6(C=CC(=O)OC5(C)C)[C@@H]([C@]4(C[C@H]3C2=C)O)O6)OC(=O)C)C)O
InChI InChI=1S/C32H42O9/c1-16-8-9-21(39-26(16)35)18(3)30(36)13-12-29(7)20(17(30)2)15-31(37)23(29)14-22(38-19(4)33)25-28(5,6)40-24(34)10-11-32(25)27(31)41-32/h8,10-11,18,20-23,25,27,36-37H,2,9,12-15H2,1,3-7H3/t18-,20-,21+,22+,23-,25-,27+,29+,30-,31+,32-/m0/s1
InChI Key GMJDBOQFBWJYSY-GBXIHFCFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C32H42O9
Molecular Weight 570.70 g/mol
Exact Mass 570.28288291 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

Top
CHEMBL1077094

2D Structure

Top
2D Structure of Longipedlactone P

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9584 95.84%
Caco-2 - 0.8135 81.35%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7142 71.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8360 83.60%
OATP1B3 inhibitior + 0.8364 83.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6603 66.03%
BSEP inhibitior + 0.9314 93.14%
P-glycoprotein inhibitior + 0.7352 73.52%
P-glycoprotein substrate + 0.6462 64.62%
CYP3A4 substrate + 0.7463 74.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9026 90.26%
CYP3A4 inhibition - 0.5759 57.59%
CYP2C9 inhibition - 0.7122 71.22%
CYP2C19 inhibition - 0.8196 81.96%
CYP2D6 inhibition - 0.9406 94.06%
CYP1A2 inhibition - 0.7542 75.42%
CYP2C8 inhibition + 0.6458 64.58%
CYP inhibitory promiscuity - 0.9510 95.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6208 62.08%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9257 92.57%
Skin irritation - 0.5120 51.20%
Skin corrosion - 0.9139 91.39%
Ames mutagenesis - 0.6228 62.28%
Human Ether-a-go-go-Related Gene inhibition - 0.3706 37.06%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.7950 79.50%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6462 64.62%
Acute Oral Toxicity (c) I 0.4245 42.45%
Estrogen receptor binding + 0.7328 73.28%
Androgen receptor binding + 0.7086 70.86%
Thyroid receptor binding + 0.5676 56.76%
Glucocorticoid receptor binding + 0.7316 73.16%
Aromatase binding + 0.7007 70.07%
PPAR gamma + 0.6892 68.92%
Honey bee toxicity - 0.7361 73.61%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9929 99.29%

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 98.18% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.08% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 94.70% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.33% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 93.31% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.53% 99.23%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.76% 97.28%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.70% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.31% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.94% 94.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.79% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.76% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.76% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.05% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.92% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.87% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.40% 97.14%
CHEMBL2581 P07339 Cathepsin D 85.48% 98.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.11% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.67% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 83.65% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.65% 94.62%
CHEMBL3401 O75469 Pregnane X receptor 81.09% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.05% 96.47%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.88% 91.65%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.69% 100.00%

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 44626554
LOTUS LTS0061415
wikiData Q105011914