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Lobophorin B

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 2cfb32ac-da97-44cf-877f-966cad4f287c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name methyl N-[(2S,3S,4R,6R)-6-[[(3S,6S,13R,16R,17R,18R,20R,21S,22R)-23-hydroxy-17-[(2S,4R,5S,6S)-5-hydroxy-4-[(2R,4R,5R,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-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-dimethyl-4-nitrooxan-3-yl]carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H90N2O21/c1-27-14-17-42(80-47-25-59(10,63(72)73)54(35(9)79-47)62-58(71)75-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)84-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)82-46-23-43(50(67)32(6)76-46)81-44-22-41(66)53(34(8)78-44)83-45-21-40(65)52(74-12)33(7)77-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26H2,1-13H3,(H,62,71)/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?/m1/s1
InChI Key OQCJHHCTOPGJEH-OZRRPFOLSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C61H90N2O21
Molecular Weight 1187.40 g/mol
Exact Mass 1186.60360788 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.57
H-Bond Acceptor 21
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Lobophorin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9126 91.26%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4032 40.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8067 80.67%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9692 96.92%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.8269 82.69%
CYP3A4 substrate + 0.7594 75.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8671 86.71%
CYP3A4 inhibition - 0.5684 56.84%
CYP2C9 inhibition - 0.6943 69.43%
CYP2C19 inhibition - 0.6385 63.85%
CYP2D6 inhibition - 0.8585 85.85%
CYP1A2 inhibition - 0.6818 68.18%
CYP2C8 inhibition + 0.7936 79.36%
CYP inhibitory promiscuity - 0.6867 68.67%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Danger 0.4786 47.86%
Eye corrosion - 0.9785 97.85%
Eye irritation - 0.8984 89.84%
Skin irritation - 0.7491 74.91%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7636 76.36%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6070 60.70%
skin sensitisation - 0.8267 82.67%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5781 57.81%
Acute Oral Toxicity (c) III 0.5515 55.15%
Estrogen receptor binding + 0.7631 76.31%
Androgen receptor binding + 0.7610 76.10%
Thyroid receptor binding + 0.6773 67.73%
Glucocorticoid receptor binding + 0.8142 81.42%
Aromatase binding + 0.6472 64.72%
PPAR gamma + 0.8324 83.24%
Honey bee toxicity - 0.5953 59.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9801 98.01%

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 99.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.17% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.10% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.92% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.77% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 91.01% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 90.67% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 90.23% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.19% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.81% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.24% 95.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.11% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.98% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.71% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.99% 85.14%
CHEMBL204 P00734 Thrombin 83.66% 96.01%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.59% 91.24%
CHEMBL1871 P10275 Androgen Receptor 83.21% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.33% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.48% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.26% 92.94%
CHEMBL5028 O14672 ADAM10 80.46% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.42% 95.83%

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 139586333
LOTUS LTS0021322
wikiData Q77504368