Compound ID	CDAMM01837
Common name	Bistramide A
IUPAC name	3-hydroxy-N-[4-[2-(6-hydroxy-3,5-dimethylhept-4-enyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butyl]-2-methyl-4-[[2-[3-methyl-6-(2-oxopent-3-enyl)oxan-2-yl]acetyl]amino]butanamide
Molecular formula	C₄₀H₆₈N₂O₈

Experimental data

Retention time	15.68
Adduct	[M+Na]+
Actual mz	727.493
Theoretical mz	727.487
Error	8.22
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1579

Identifiers and class information

Inchi key	JTYXFVLXXQMJHM-ARTXSTGPNA-N
Smiles	O=C(C=CC)CC1OC(CC(=O)NCC(O)C(C(=O)NCCCCC2OC3(OC(CCC3)CCC(C=C(C)C(O)C)C)CCC2)C)C(C)CC1
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00027941
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163104625
PlantCyc ID
UNPD ID
Coconut ID	CNP0424856
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	2
Number of rotatable bonds (#rotor)	21
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	704.986
Computed dipole moment(dipole)	4.742
Total solvent accessible surface area (SASA)	1012.99
Hydrophobic component of SASA (FOSA)	893.303
Hydrophilic component of SASA (FISA)	111.883
Pie component of the SASA (PISA)	7.801
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2180.01
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	12.6
Free energy of solvation of dipole (dip^2/V)	0.0103134
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0215441
Globularity descriptor (glob)	0.802665
Predicted polarizability in cubic angstroms (QPpolrz)	67.681
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.359
Predicted octanol/gas partition coefficient (QPlogPoct)	33.529
Predicted water/gas partition coefficient (QPlogPw)	16.862
Predicted octanol/water partition coefficient (QPlogPo/w)	5.421
Predicted aqueous solubility (QPlogS)	-5.577
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.172
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.013
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	562.45
Predicted brain/blood partition coefficient (QPlogBB)	-1.86
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	420.725
Predicted skin permeability, log Kp (QPlogKp)	-1.538
PM3 calculated ionization potential (IP(ev))	9.519
PM3 calculated electron affinity (EA(eV))	-0.246
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.421
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	81.991
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	23.22
Van der Waals surface area (PSA)	152.954
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names