Compound ID	CDAMM01914
Common name	Sanguiin H2
IUPAC name	3-[[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy]-4,5-dihydroxybenzoic acid
Molecular formula	C₄₈H₃₂O₃₁

Experimental data

Retention time	19.46
Adduct	[M+2H]2+
Actual mz	553.057
Theoretical mz	553.052
Error	7.64
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6621

Identifiers and class information

Inchi key	VQIUUNUVZNWSSC-UHFFFAOYNA-N
Smiles	O=C(O)C1=CC(O)=C(O)C(OC=2C(O)=C(O)C(O)=C3C2C(=O)OC4C(OC(OC(=O)C5=CC(O)=C(O)C(O)=C5)C6OC(=O)C7=CC(O)=C(O)C(O)=C7C8=C(O)C(O)=C(O)C=C8C(=O)OC64)COC(=O)C9=CC(O)=C(O)C(O)=C93)=C1
Superclass	Phenylpropanoids and polyketides
Class	Tannins

Plant source

Curcuma longa L.

External sources

HMDB ID	HMDB0039262
KNApSAcK ID
FooDB ID	FDB018801
DrugBank ID
ChEBI ID
Pubchem Compound ID	74079453
PlantCyc ID
UNPD ID	UNPD111487
Coconut ID	CNP0243083
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	16
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)	22
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	1104.76
Computed dipole moment(dipole)	8.162
Total solvent accessible surface area (SASA)	1085.87
Hydrophobic component of SASA (FOSA)	72.35
Hydrophilic component of SASA (FISA)	833.571
Pie component of the SASA (PISA)	179.952
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2375.32
Number of hydrogen bond donors (donorHB)	18
Number of hydrogen bond acceptors (accptHB)	26.95
Free energy of solvation of dipole (dip^2/V)	0.0280457
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.105297
Globularity descriptor (glob)	0.792869
Predicted polarizability in cubic angstroms (QPpolrz)	76.499
Predicted hexadecane/gas partition coefficient (QPlogPC16)	30.723
Predicted octanol/gas partition coefficient (QPlogPoct)	70.304
Predicted water/gas partition coefficient (QPlogPw)	57.282
Predicted octanol/water partition coefficient (QPlogPo/w)	-4.103
Predicted aqueous solubility (QPlogS)	-2.399
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.993
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.934
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0
Predicted brain/blood partition coefficient (QPlogBB)	-9.603
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	-14.136
PM3 calculated ionization potential (IP(ev))	9.111
PM3 calculated electron affinity (EA(eV))	1.255
Number of likely metabolic reactions (#metab)	17
Prediction of binding to human serum albumin (QPlogKhsa)	-1.55
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	555.201
Number of nitrogen and oxygen atoms (#NandO)	31
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
Q14534	SQLE	Squalene monooxygenase (by homology)	T93344	SwissTargetPrediction
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
P52209	PGD	6-phosphogluconate dehydrogenase	T76497	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T93344	DI0118	Dermatophytosis	[ICD-11: 1F28]	Q14534	SQLE
T93344	DI0385	Skin fungal infection disorder	[ICD-11: EA60]	Q14534	SQLE
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
T76497	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P52209	PGD
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP