Compound ID	CDAMM01485
Common name	Spallidamine
IUPAC name	2-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)acetic acid
Molecular formula	C₂₂H₁₇NO₆

Experimental data

Retention time	11.42
Adduct	[M+H]+
Actual mz	392.117
Theoretical mz	392.113
Error	10.77
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.463

Identifiers and class information

Inchi key	MLIRCDHFNFQJJZ-UHFFFAOYNA-N
Smiles	O=C(O)CC1C=2C=3OCOC3C=CC2C4=CC=C5C=C6OCOC6=CC5=C4N1C
Superclass	Alkaloids and derivatives
Class	Benzophenanthridine alkaloids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00029035
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	10430523
PlantCyc ID
UNPD ID	UNPD166974
Coconut ID	CNP0187885
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	2
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	391.379
Computed dipole moment(dipole)	6.079
Total solvent accessible surface area (SASA)	544.123
Hydrophobic component of SASA (FOSA)	230.908
Hydrophilic component of SASA (FISA)	85.242
Pie component of the SASA (PISA)	227.973
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1027.85
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.0359562
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0110269
Globularity descriptor (glob)	0.905222
Predicted polarizability in cubic angstroms (QPpolrz)	35.874
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.417
Predicted octanol/gas partition coefficient (QPlogPoct)	16.976
Predicted water/gas partition coefficient (QPlogPw)	10.092
Predicted octanol/water partition coefficient (QPlogPo/w)	3.461
Predicted aqueous solubility (QPlogS)	-3.762
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.016
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.345
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	390.074
Predicted brain/blood partition coefficient (QPlogBB)	-0.251
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	227.44
Predicted skin permeability, log Kp (QPlogKp)	-2.095
PM3 calculated ionization potential (IP(ev))	8.029
PM3 calculated electron affinity (EA(eV))	0.958
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.044
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	93.586
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)	85.206
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SEA
P25101	EDNRA	Endothelin receptor ET-A	T23499	SEA
P24530	EDNRB	Endothelin receptor ET-B	T92828	SEA
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA
Q02880	TOP2B	DNA topoisomerase II beta	T85733	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T02703	DI0083	Chronic kidney disease	[ICD-11: GB61]	P35228	NOS2
T02703	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35228	NOS2
T02703	DI0375	Sepsis	[ICD-11: 1G40-1G41]	P35228	NOS2
T02703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35228	NOS2
T23499	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P25101	EDNRA
T23499	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P25101	EDNRA
T23499	DI0425	Urinary system clinical symptom	[ICD-11: MF8Y]	P25101	EDNRA
T92828	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P24530	EDNRB
T92828	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P24530	EDNRB
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1
T85733	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q02880	TOP2B
T85733	DI0076	Chemoprotection	[ICD-11: N.A.]	Q02880	TOP2B