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Lobophorin 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 f9a12bf8-51b8-4593-ae22-7a38f70e9dbc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name methyl N-[4-amino-6-[[(1S,3R,6S,7Z,9S,11Z,13S,16S,17S,18R,20S,21R,22S,23Z)-23-hydroxy-17-[5-hydroxy-4-[4-hydroxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyloxan-3-yl]carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H92N2O19/c1-27-14-17-42(78-47-25-59(10,62)54(35(9)77-47)63-58(71)73-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)82-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)80-46-23-43(50(67)32(6)74-46)79-44-22-41(66)53(34(8)76-44)81-45-21-40(65)52(72-12)33(7)75-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26,62H2,1-13H3,(H,63,71)/b27-14-,28-19-,55-48-/t29-,30+,31+,32?,33?,34?,35?,37+,38-,39-,40?,41?,42-,43?,44?,45?,46?,47?,49+,50?,51-,52?,53?,54?,59?,60+,61-/m0/s1
InChI Key BFIFMYVVBKSDFE-OTHQJNQTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C61H92N2O19
Molecular Weight 1157.40 g/mol
Exact Mass 1156.62942871 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 5.25
H-Bond Acceptor 20
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Lobophorin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8918 89.18%
Caco-2 - 0.8617 86.17%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4497 44.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8151 81.51%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9794 97.94%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate + 0.8293 82.93%
CYP3A4 substrate + 0.7539 75.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8671 86.71%
CYP3A4 inhibition - 0.7777 77.77%
CYP2C9 inhibition - 0.8654 86.54%
CYP2C19 inhibition - 0.8593 85.93%
CYP2D6 inhibition - 0.9026 90.26%
CYP1A2 inhibition - 0.8174 81.74%
CYP2C8 inhibition + 0.7691 76.91%
CYP inhibitory promiscuity - 0.8927 89.27%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4860 48.60%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.7273 72.73%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7299 72.99%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6820 68.20%
skin sensitisation - 0.8370 83.70%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7125 71.25%
Acute Oral Toxicity (c) III 0.5538 55.38%
Estrogen receptor binding + 0.7849 78.49%
Androgen receptor binding + 0.7612 76.12%
Thyroid receptor binding + 0.6610 66.10%
Glucocorticoid receptor binding + 0.7989 79.89%
Aromatase binding + 0.6389 63.89%
PPAR gamma + 0.8326 83.26%
Honey bee toxicity - 0.6074 60.74%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9466 94.66%

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 99.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.86% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.27% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.87% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.43% 95.56%
CHEMBL204 P00734 Thrombin 92.33% 96.01%
CHEMBL226 P30542 Adenosine A1 receptor 92.03% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.67% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.67% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.17% 94.73%
CHEMBL2581 P07339 Cathepsin D 88.87% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.28% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.73% 91.07%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.47% 97.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.74% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.02% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.64% 99.23%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.51% 94.00%
CHEMBL5028 O14672 ADAM10 84.23% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.21% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.90% 99.17%
CHEMBL4208 P20618 Proteasome component C5 82.78% 90.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.76% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.03% 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 139584775
LOTUS LTS0249763
wikiData Q77375645