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Lobophorin K

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 5a5a488e-868b-4c68-95d8-b2c6d75817fe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name methyl N-[(2R,3R,4S,6R)-4-(hydroxyamino)-6-[[(1S,3R,6S,9S,13S,16S,17S,18S,20S,21R,22S)-23-hydroxy-17-[(2R,4R,5S,6S)-5-hydroxy-4-[(2S,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-dimethyloxan-3-yl]carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H92N2O20/c1-27-14-17-42(79-47-25-59(10,63-72)54(35(9)78-47)62-58(71)74-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)83-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)81-46-23-43(50(67)32(6)75-46)80-44-22-41(66)53(34(8)77-44)82-45-21-40(65)52(73-12)33(7)76-45/h14-16,19-20,29-35,37-47,49-54,63-68,72H,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-/m0/s1
InChI Key XAAMBYVAGHCXLS-HYTSUKQWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C61H92N2O20
Molecular Weight 1173.40 g/mol
Exact Mass 1172.62434333 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.28
H-Bond Acceptor 21
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Lobophorin K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8333 83.33%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4887 48.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8105 81.05%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9763 97.63%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate + 0.8265 82.65%
CYP3A4 substrate + 0.7572 75.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.6999 69.99%
CYP2C9 inhibition - 0.7776 77.76%
CYP2C19 inhibition - 0.7506 75.06%
CYP2D6 inhibition - 0.8889 88.89%
CYP1A2 inhibition - 0.7602 76.02%
CYP2C8 inhibition + 0.7819 78.19%
CYP inhibitory promiscuity - 0.8575 85.75%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.4404 44.04%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.7392 73.92%
Skin corrosion - 0.9166 91.66%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7605 76.05%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6464 64.64%
Acute Oral Toxicity (c) III 0.5640 56.40%
Estrogen receptor binding + 0.7772 77.72%
Androgen receptor binding + 0.7617 76.17%
Thyroid receptor binding + 0.6691 66.91%
Glucocorticoid receptor binding + 0.8084 80.84%
Aromatase binding + 0.6093 60.93%
PPAR gamma + 0.8305 83.05%
Honey bee toxicity - 0.5980 59.80%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9662 96.62%

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 99.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.10% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.64% 94.00%
CHEMBL2581 P07339 Cathepsin D 91.79% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.76% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.33% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.26% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.09% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.24% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 88.19% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.16% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 86.15% 90.17%
CHEMBL5028 O14672 ADAM10 85.24% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 84.57% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.52% 94.45%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.58% 90.93%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.53% 97.53%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.92% 95.64%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.17% 94.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.87% 100.00%
CHEMBL4208 P20618 Proteasome component C5 81.04% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.49% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139590476
LOTUS LTS0165530
wikiData Q105323752