Compound ID	CDAMM02749
Common name	3alpha-Dihydrocadambine
IUPAC name	methyl 15-hydroxy-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
Molecular formula	C₂₇H₃₄N₂O₁₀

Experimental data

Retention time	12.03
Adduct	[M+H]+
Actual mz	547.223
Theoretical mz	547.228
Error	9.64
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6586

Identifiers and class information

Inchi key	HNZGKRAKJFZQAY-XRGZMTHUNA-N
Smiles	O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(O)CN4CCC=5C=6C=CC=CC6NC5C4CC13
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00025141
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73981561
PlantCyc ID
UNPD ID	UNPD148210
Coconut ID	CNP0281540
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	1
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)	9
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	546.573
Computed dipole moment(dipole)	2.22
Total solvent accessible surface area (SASA)	784.542
Hydrophobic component of SASA (FOSA)	352.369
Hydrophilic component of SASA (FISA)	221.139
Pie component of the SASA (PISA)	211.034
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1508.63
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	17.6
Free energy of solvation of dipole (dip^2/V)	0.0032672
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0549506
Globularity descriptor (glob)	0.810843
Predicted polarizability in cubic angstroms (QPpolrz)	50.458
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.605
Predicted octanol/gas partition coefficient (QPlogPoct)	35.423
Predicted water/gas partition coefficient (QPlogPw)	28.685
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.606
Predicted aqueous solubility (QPlogS)	-2.267
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.759
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.325
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	19.758
Predicted brain/blood partition coefficient (QPlogBB)	-1.823
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7.873
Predicted skin permeability, log Kp (QPlogKp)	-6.05
PM3 calculated ionization potential (IP(ev))	8.076
PM3 calculated electron affinity (EA(eV))	0.106
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.818
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	7.713
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)	176.811
Number of nitrogen and oxygen atoms (#NandO)	12
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
P18825	ADRA2C	Adrenergic receptor alpha-2	T01777	SEA
P11387	TOP1	DNA topoisomerase I	T09826	SEA
P18089	ADRA2B	Alpha-2b adrenergic receptor	T41580	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P49862	KLK7	Kallikrein-7	T79155	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T01777	DI0166	Glaucoma	[ICD-11: 9C61]	P18825	ADRA2C
T01777	DI0190	Hypertension	[ICD-11: BA00-BA04]	P18825	ADRA2C
T01777	DI0196	Hypotension	[ICD-11: BA20-BA21]	P18825	ADRA2C
T01777	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18825	ADRA2C
T01777	DI0310	Ocular disease	[ICD-11: N.A.]	P18825	ADRA2C
T01777	DI0396	Substance abuse	[ICD-11: 6C40]	P18825	ADRA2C
T09826	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P11387	TOP1
T09826	DI0095	Colorectal cancer	[ICD-11: 2B91]	P11387	TOP1
T09826	DI0238	Lung cancer	[ICD-11: 2C25]	P11387	TOP1
T09826	DI0321	Ovarian cancer	[ICD-11: 2C73]	P11387	TOP1
T09826	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11387	TOP1
T41580	DI0396	Substance abuse	[ICD-11: 6C40]	P18089	ADRA2B
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR