Compound ID	CDAMM01649
Common name	Siphonol C
IUPAC name	[7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
Molecular formula	C₃₈H₄₄O₁₂

Experimental data

Retention time	2.16
Adduct	[M+H]+
Actual mz	693.299
Theoretical mz	693.29
Error	11.86
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5526

Identifiers and class information

Inchi key	OCMIPFCAXYMOEC-GKIRPWIQNA-N
Smiles	O=C(OC1CC(C=C)(C(=O)C2(O)C(OC(=O)C)CC3C(C)(C)C(OC(=O)C)C(O)C(OC(=O)C=4C=CC=CC4)C3(CO)C12)C)C=5C=CC=CC5
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00032160
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74821903
PlantCyc ID
UNPD ID	UNPD155156
Coconut ID	CNP0301076
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	11
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	692.758
Computed dipole moment(dipole)	2.511
Total solvent accessible surface area (SASA)	907.472
Hydrophobic component of SASA (FOSA)	401.268
Hydrophilic component of SASA (FISA)	188.949
Pie component of the SASA (PISA)	317.255
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1945.61
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	14.15
Free energy of solvation of dipole (dip^2/V)	0.0032401
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0270075
Globularity descriptor (glob)	0.830558
Predicted polarizability in cubic angstroms (QPpolrz)	67.676
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.964
Predicted octanol/gas partition coefficient (QPlogPoct)	35.505
Predicted water/gas partition coefficient (QPlogPw)	21.251
Predicted octanol/water partition coefficient (QPlogPo/w)	4.459
Predicted aqueous solubility (QPlogS)	-5.709
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.188
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.787
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	159.992
Predicted brain/blood partition coefficient (QPlogBB)	-1.926
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	68.245
Predicted skin permeability, log Kp (QPlogKp)	-2.828
PM3 calculated ionization potential (IP(ev))	10.034
PM3 calculated electron affinity (EA(eV))	0.619
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.631
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	66.588
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)	185.768
Number of nitrogen and oxygen atoms (#NandO)	12
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
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
Q08828	ADCY1	Brain adenylate cyclase 1	T63609	SEA
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
T63609	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	Q08828	ADCY1