Scammonin VII



Compound IDCDAMM02356
Common nameScammonin VII
IUPAC name[30-[3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate
Molecular formulaC50H84O21

Experimental data

Retention time7.01
Adduct[M+Na]+
Actual mz1043.54
Theoretical mz1043.54
Error0.75
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.4121

Identifiers and class information

Inchi keyDGRGOOVTCYVEDQ-JCZLSYGZNA-N
SmilesO=C(OC1C(O)C(O)C(OC1C)OC2C(OC3OC4C(OC(CO)C(O)C4O)OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC2C3OC(=O)C(C)CC)OC(C)C(O)C5O)C)C(=CC)C
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)14
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)36
Number of reactive functional groups (#rtvFG)7
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)1021.2
Computed dipole moment(dipole)6.434
Total solvent accessible surface area (SASA)1223.29
Hydrophobic component of SASA (FOSA)962.695
Hydrophilic component of SASA (FISA)249.488
Pie component of the SASA (PISA)11.107
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2791.97
Number of hydrogen bond donors (donorHB)7
Number of hydrogen bond acceptors (accptHB)31.5
Free energy of solvation of dipole (dip^2/V)0.0148256
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0681286
Globularity descriptor (glob)0.783868
Predicted polarizability in cubic angstroms (QPpolrz)82.571
Predicted hexadecane/gas partition coefficient (QPlogPC16)26.226
Predicted octanol/gas partition coefficient (QPlogPoct)55.286
Predicted water/gas partition coefficient (QPlogPw)37.773
Predicted octanol/water partition coefficient (QPlogPo/w)1.379
Predicted aqueous solubility (QPlogS)-1.043
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.852
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.082
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)42.658
Predicted brain/blood partition coefficient (QPlogBB)-4.313
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)16.351
Predicted skin permeability, log Kp (QPlogKp)-2.622
PM3 calculated ionization potential (IP(ev))10.214
PM3 calculated electron affinity (EA(eV))0.233
Number of likely metabolic reactions (#metab)11
Prediction of binding to human serum albumin (QPlogKhsa)-1.57
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)25.316
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)280.907
Number of nitrogen and oxygen atoms (#NandO)21
Number of violations of Lipinski’s rule of five (RuleOfFive)3
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P15692VEGFAVascular endothelial growth factor AT20761SEA
P05230FGF1Acidic fibroblast growth factorT18639SEA
P09038FGF2Basic fibroblast growth factorT31621SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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

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