Compound ID	CDAMM01226
Common name	Bugbanoside D
IUPAC name	10-[2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
Molecular formula	C₃₇H₅₄O₁₁

Experimental data

Retention time	0.3
Adduct	[M+H]+
Actual mz	675.374
Theoretical mz	675.374
Error	0.26
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8416

Identifiers and class information

Inchi key	OCINLUMMCFTHHP-YSNCBUCVNA-N
Smiles	O=C(O)C=CC(C)C(O)C=CC(=CCC1OC2(OC(C=CC(=CC(=O)O)C)C(OC(=O)CCC(=O)O)(CCC(C)C)CC2)CCC1C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00032787
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	75952319
PlantCyc ID
UNPD ID	UNPD133153
Coconut ID	CNP0104557
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	3
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	19
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	674.827
Computed dipole moment(dipole)	16.101
Total solvent accessible surface area (SASA)	1062.37
Hydrophobic component of SASA (FOSA)	681.169
Hydrophilic component of SASA (FISA)	366.567
Pie component of the SASA (PISA)	14.638
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2127.67
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	11.2
Free energy of solvation of dipole (dip^2/V)	0.121846
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0210849
Globularity descriptor (glob)	0.75305
Predicted polarizability in cubic angstroms (QPpolrz)	66.935
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.689
Predicted octanol/gas partition coefficient (QPlogPoct)	36.48
Predicted water/gas partition coefficient (QPlogPw)	17.568
Predicted octanol/water partition coefficient (QPlogPo/w)	6.485
Predicted aqueous solubility (QPlogS)	-7.893
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.276
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.175
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.054
Predicted brain/blood partition coefficient (QPlogBB)	-4.891
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.025
Predicted skin permeability, log Kp (QPlogKp)	-6.4
PM3 calculated ionization potential (IP(ev))	9.5
PM3 calculated electron affinity (EA(eV))	0.499
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.684
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	3.317
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)	213.314
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

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