Compound ID	CDAMM02300
Common name	Taxusabietane E
IUPAC name	[3,4,5-triacetyloxy-6-[(8-acetyloxy-3,12-dihydroxy-11,11-dimethyl-5-propan-2-yl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6-trien-4-yl)oxy]oxan-2-yl]methyl acetate
Molecular formula	C₃₆H₄₈O₁₅

Experimental data

Retention time	8.56
Adduct	[M+H]+
Actual mz	721.307
Theoretical mz	721.306
Error	1.7
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.783

Identifiers and class information

Inchi key	KJSXTSKECSXGTJ-ZZMMFGFRNA-N
Smiles	O=C(OCC1OC(OC=2C(O)=C3C(=CC2C(C)C)C(OC(=O)C)CC4C35COC(O)(CC5)C4(C)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00041181
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162968677
PlantCyc ID
UNPD ID	UNPD117698
Coconut ID	CNP0240199
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)	7
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	720.766
Computed dipole moment(dipole)	8.736
Total solvent accessible surface area (SASA)	946.581
Hydrophobic component of SASA (FOSA)	714.96
Hydrophilic component of SASA (FISA)	227.989
Pie component of the SASA (PISA)	3.632
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1990.12
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	14.7
Free energy of solvation of dipole (dip^2/V)	0.0383495
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0219621
Globularity descriptor (glob)	0.808338
Predicted polarizability in cubic angstroms (QPpolrz)	66.462
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.348
Predicted octanol/gas partition coefficient (QPlogPoct)	33.991
Predicted water/gas partition coefficient (QPlogPw)	18.555
Predicted octanol/water partition coefficient (QPlogPo/w)	3.921
Predicted aqueous solubility (QPlogS)	-6.059
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.269
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.651
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	68.215
Predicted brain/blood partition coefficient (QPlogBB)	-2.426
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	27.159
Predicted skin permeability, log Kp (QPlogKp)	-4.652
PM3 calculated ionization potential (IP(ev))	9.268
PM3 calculated electron affinity (EA(eV))	0.372
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.579
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	56.807
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)	229.148
Number of nitrogen and oxygen atoms (#NandO)	15
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P00915	CA1	Carbonic anhydrase I	T13201	SEA
P00918	CA2	Carbonic anhydrase II	T20401	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T13201	DI0166	Glaucoma	[ICD-11: 9C61]	P00915	CA1
T13201	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00915	CA1
T20401	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P00918	CA2
T20401	DI0137	Essential hypertension	[ICD-11: BA00]	P00918	CA2
T20401	DI0166	Glaucoma	[ICD-11: 9C61]	P00918	CA2
T20401	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P00918	CA2
T20401	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P00918	CA2
T20401	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00918	CA2
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP