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Lysolipin I

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 996eae7a-cab9-48e1-98f8-5a052cdb34e7
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (7R,8R,12S,13R)-22-chloro-3,8,28-trihydroxy-7,12,21-trimethoxy-6-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),10,17,20(25),21,23,27-nonaene-5,26-dione
SMILES (Canonical) CN1C(C(C2=C(C1=O)C(=C3C(=C2)C(C4C5=C3C(=C6C(=C5OCO4)OC7=C(C6=O)C=CC(=C7OC)Cl)O)OC)O)O)OC
SMILES (Isomeric) CN1[C@@H]([C@@H](C2=C(C1=O)C(=C3C(=C2)[C@@H]([C@H]4C5=C3C(=C6C(=C5OCO4)OC7=C(C6=O)C=CC(=C7OC)Cl)O)OC)O)O)OC
InChI InChI=1S/C29H24ClNO11/c1-31-28(36)14-10(19(33)29(31)39-4)7-11-13(20(14)34)15-16-25(22(11)37-2)40-8-41-26(16)27-17(21(15)35)18(32)9-5-6-12(30)24(38-3)23(9)42-27/h5-7,19,22,25,29,33-35H,8H2,1-4H3/t19-,22+,25-,29-/m1/s1
InChI Key NEOMIZJYHXSRLV-MVHMQXOSSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C29H24ClNO11
Molecular Weight 598.00 g/mol
Exact Mass 597.1037883 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.89
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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59113-57-4
DTXSID00207855
(7R,8R,12S,13R)-22-chloro-3,8,28-trihydroxy-7,12,21-trimethoxy-6-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),10,17,20(25),21,23,27-nonaene-5,26-dione
9H-Xantheno(4',3',2':4,5)(1,3)benzodioxino(7,6-g)isoquinoline-14,17-dione, 3-chloro-8a,11,12,13-tetrahydro-11,15,16-trihydroxy-4,9,12-trimethoxy-13-methyl-, (8aalpha,9beta,11beta,12beta)-(-)-
(7R,8R,12S,13R)-22-chloro-3,8,28-trihydroxy-7,12,21-trimethoxy-6-methyl-14,16,19-trioxa-6-azaheptacyclo(15.11.1.02,11.04,9.013,29.018,27.020,25)nonacosa-1(29),2,4(9),10,17,20(25),21,23,27-nonaene-5,26-dione
RefChem:154784
DTXCID50130346
C29H24ClNO11
orb1696226
SCHEMBL29884626
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Lysolipin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7257 72.57%
Caco-2 - 0.7994 79.94%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.4190 41.90%
OATP2B1 inhibitior - 0.5815 58.15%
OATP1B1 inhibitior + 0.8281 82.81%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9514 95.14%
P-glycoprotein inhibitior + 0.7407 74.07%
P-glycoprotein substrate + 0.6051 60.51%
CYP3A4 substrate + 0.7275 72.75%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8550 85.50%
CYP3A4 inhibition - 0.6188 61.88%
CYP2C9 inhibition - 0.7291 72.91%
CYP2C19 inhibition - 0.7125 71.25%
CYP2D6 inhibition - 0.8803 88.03%
CYP1A2 inhibition - 0.7283 72.83%
CYP2C8 inhibition + 0.7511 75.11%
CYP inhibitory promiscuity - 0.7422 74.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8238 82.38%
Carcinogenicity (trinary) Non-required 0.4746 47.46%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9369 93.69%
Skin irritation - 0.8256 82.56%
Skin corrosion - 0.9467 94.67%
Ames mutagenesis + 0.5936 59.36%
Human Ether-a-go-go-Related Gene inhibition - 0.5869 58.69%
Micronuclear + 0.7774 77.74%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.8910 89.10%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6949 69.49%
Acute Oral Toxicity (c) III 0.7004 70.04%
Estrogen receptor binding + 0.7967 79.67%
Androgen receptor binding + 0.7287 72.87%
Thyroid receptor binding + 0.5795 57.95%
Glucocorticoid receptor binding + 0.8289 82.89%
Aromatase binding + 0.6705 67.05%
PPAR gamma + 0.7266 72.66%
Honey bee toxicity - 0.7365 73.65%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8613 86.13%

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 99.41% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.40% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.67% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.93% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.85% 86.33%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 92.84% 95.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.77% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.99% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.40% 92.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.63% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.02% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.53% 93.99%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 86.69% 95.53%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.30% 89.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.19% 96.77%
CHEMBL204 P00734 Thrombin 86.02% 96.01%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.31% 94.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.41% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.22% 96.09%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.59% 80.78%
CHEMBL2056 P21728 Dopamine D1 receptor 81.23% 91.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.40% 99.15%

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 5492139
LOTUS LTS0031165
wikiData Q105178083