Lanceolitol B6



Compound IDCDAMM01176
Common nameLanceolitol B6
IUPAC name[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 16-methylheptadecanoate
Molecular formulaC30H56O12

Experimental data

Retention time20.28
Adduct[M+H]+
Actual mz609.389
Theoretical mz609.384
Error7.59
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.535

Identifiers and class information

Inchi keyWLYICPDNPZKSFD-RVVBIRSMNA-N
SmilesO=C(OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)CCCCCCCCCCCCCCC(C)C
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)11
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)27
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)608.765
Computed dipole moment(dipole)6.077
Total solvent accessible surface area (SASA)1064.27
Hydrophobic component of SASA (FOSA)766.287
Hydrophilic component of SASA (FISA)297.981
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1989.03
Number of hydrogen bond donors (donorHB)8
Number of hydrogen bond acceptors (accptHB)19
Free energy of solvation of dipole (dip^2/V)0.018564
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0504949
Globularity descriptor (glob)0.718689
Predicted polarizability in cubic angstroms (QPpolrz)56.11
Predicted hexadecane/gas partition coefficient (QPlogPC16)21.369
Predicted octanol/gas partition coefficient (QPlogPoct)40.36
Predicted water/gas partition coefficient (QPlogPw)28.783
Predicted octanol/water partition coefficient (QPlogPo/w)0.797
Predicted aqueous solubility (QPlogS)-3.876
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.713
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.084
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)14.796
Predicted brain/blood partition coefficient (QPlogBB)-4.91
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5.206
Predicted skin permeability, log Kp (QPlogKp)-4.419
PM3 calculated ionization potential (IP(ev))10.585
PM3 calculated electron affinity (EA(eV))-0.701
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)-1.125
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)13.679
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)214.061
Number of nitrogen and oxygen atoms (#NandO)12
Number of violations of Lipinski’s rule of five (RuleOfFive)3
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
O43570CA12Carbonic anhydrase XIIT16987SEA
Q16790CA9Carbonic anhydrase IXT64567SEA
P16278GLB1Beta-galactosidase (by homology)T73134SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
Q9BZP6CHIAAcidic mammalian chitinase (by homology)T51597SEA
P49810PSEN2Gamma-secretaseT99204SwissTargetPrediction
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA
Q9Y251HPSEHeparanaseT47623SEA
P16109SELPP-selectinT10965SEA
P14151SELLLeukocyte adhesion molecule-1T60526SEA
P17931LGALS3Galectin-3T72038SEA
P04746AMY2APancreatic alpha-amylaseT86918SEA
P14679TYRTyrosinaseT97035SEA
P20916MAGMyelin-associated glycoprotein (by homology)T95286SEA
P09382LGALS1Galectin-1T09544SEA
O00142TK2Thymidine kinase, mitochondrialT22976SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P11717IGF2RInsulin-like growth factor II receptorT59550SEA
Q99417MYCBPMYCBP messenger RNAT37298SEA
Q07108CD69Early activation antigen CD69T48780SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T73134DI0242Lysosomal disease[ICD-11: 5C56]P16278GLB1
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T99204DI0320Osteoarthritis[ICD-11: FA00-FA05]P49810PSEN2
T99204DI0380Shoulder lesion[ICD-11: FB53]P49810PSEN2
T99204DI0390Soft tissue disorder[ICD-11: FB56]P49810PSEN2
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
T47623DI0020African trypanosomiasis[ICD-11: 1F51]Q9Y251HPSE
T47623DI0310Ocular disease[ICD-11: N.A.]Q9Y251HPSE
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T60526DI0037Asthma[ICD-11: CA23]P14151SELL
T60526DI0088Circulatory system disease[ICD-11: BE2Z]P14151SELL
T72038DI0190Hypertension[ICD-11: BA00-BA04]P17931LGALS3
T72038DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P17931LGALS3
T72038DI0252Melanoma[ICD-11: 2C30]P17931LGALS3
T72038DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P17931LGALS3
T72038DI0351Psoriasis[ICD-11: EA90]P17931LGALS3
T86918DI0110Cystic fibrosis[ICD-11: CA25]P04746AMY2A
T86918DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P04746AMY2A
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
T95286DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P20916MAG
T22976DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]O00142TK2
T59550DI0146Fibrosis[ICD-11: GA14-GC01]P11717IGF2R
T59550DI0368Sarcoidosis[ICD-11: 4B20]P11717IGF2R
T37298DI0235Liver cancer[ICD-11: 2C12]Q99417MYCBP

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