IngredientID 257

Populoside_qt

C20H22O8

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Herb: 1Ingredient: 1Target: 3Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 257
Core Entity Id: 2539
Source Entity Count: 1
Preferred Name: Populoside_qt
Name En
Pubchem Id: 23872119
Smiles Canonical: C1=CC=C(C(=C1)COC(=O)C=CC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C20H22O8
Molecular Weight: 448.4240
Inchikey: KMQUGCQVIDIVLT-CKNMYDPISA-N
Inchi: InChI=1S/C22H24O10/c23-10-17-19(27)20(28)21(29)22(32-17)31-16-4-2-1-3-13(16)11-30-18(26)8-6-12-5-7-14(24)15(25)9-12/h1-9,17,19-25,27-29H,10-11H2/b8-6+/t17-,19-,20+,21-,22-/m1/s1
Isomeric Smiles: C1=CC=C(C(=C1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id: 99-17-2
Ob Score: 108.8850
Mol Logp: 0.0331
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 7
Drug Likeness: 0.1930
Polar Surface Area: 166.1400
Molecular Volume: 340.2500
Alogp: 1.0800

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Populoside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Populoside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Populoside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Populoside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Populoside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Methyl (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

[2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

[2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(E)-3-(3,4-dihydroxyphenyl)acrylic acid [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

26632-35-9

Role

alias

Source

itcmdb_public

Preferred

Name

26632-35-9

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040735169

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040735169

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL462995

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL462995

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_000687

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_000687

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_000687

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00380503-01

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00380503-01

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00380503-01_C22H24O10_2-(beta-D-Glucopyranosyloxy)benzyl (2E)-3-(3,4-dihydroxyphenyl)acrylate

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00380503-01_C22H24O10_2-(beta-D-Glucopyranosyloxy)benzyl (2E)-3-(3,4-dihydroxyphenyl)acrylate

Role

alias

Source

HERB_v2

Preferred

Name

[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

populoside

Role

alias

Source

HERB_v2

Preferred

Name

populoside

Role

alias

Source

itcmdb_public

Preferred

Name

Populoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

桃仁

Role

TCM_name

Source

TCMBank

Preferred

Name

Prunus davidiana

Role

TCM_name2

Source

TCMBank

Preferred

Name

TAO REN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

[2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Methyl (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate(E)-3-(3,4-dihydroxyphenyl)acrylic acid [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl ester26632-35-9AKOS040735169CHEMBL462995MEGxp0_000687NCGC00380503-01NCGC00380503-01_C22H24O10_2-(beta-D-Glucopyranosyloxy)benzyl (2E)-3-(3,4-dihydroxyphenyl)acrylate[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoatepopuloside桃仁Prunus davidianaTAO REN8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

99-17-2

Herb

HBIN003770HBIN040564

Npass

NPC292443

Tcmsp

MOL001370MOL001371

Sym Map

SMIT03807SMIT03808

Pub Chem

23872119

Tcmbank

TCMBANKIN002212TCMBANKIN020899TCMBANKIN006903

Etcm Ingredient

[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoatePopuloside

Itcmdb Generated

ITX-INGREDIENT-6A2C0924B1C7ITX-INGREDIENT-713F00500B32ITX-INGREDIENT-ED36B2A9F38B

Attributes

Merged source attributes and domain-specific metadata.

4.01531

1.55409

1.65369

Bic

0.74463

Cic

0.98468

Phi

8.20505

Sic

0.80306

Log D

1.074

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.08

Chi 0

23.2504

Chi 1

15.2949

Chi 2

13.6753

In Ch I

InChI=1S/C22H24O10/c23-10-17-19(27)20(28)21(29)22(32-17)31-16-4-2-1-3-13(16)11-30-18(26)8-6-12-5-7-14(24)15(25)9-12/h1-9,17,19-25,27-29H,10-11H2/b8-6+/t17-,19-,20+,21-,22-/m1/s1

Mol Wt

448.4240000000001

Pmi X

448.243

Cas Id

99-17-2

Energy

31.41

Sc 3 C

Sc 3 P

Smiles

C1=CC=C(C(=C1)COC(=O)C=CC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

Zagreb

162

37 Flag

Chi 3 C

2.20822

Chi 3 P

11.7525

Chi V 0

16.8134

Chi V 1

9.71739

Chi V 2

7.11204

C Count

Kappa 1

26.6021

Kappa 2

12.6301

Kappa 3

7.25

Mol Log P

0.03309999999999935

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

110.03

Chi 3 Ch

Dipole X

5.61616

Dipole Y

0.32005

Dipole Z

0.47987

Iac Mean

1.49724

In Ch Ikey

KMQUGCQVIDIVLT-CKNMYDPISA-N

Is Chiral

Ob Score

108.885108.885487108.88548758.2229377028.2229388.223

Suppress

Tcm Name

桃仁

Chi V 3 C

0.8444

Chi V 3 P

4.84544

Es Sum D O

12.04

Es Sum T N

E Adj Equ

470.255

E Adj Mag

616.131

Hba Count

Hbd Count

Iac Total

83.846

Jurs Rasa

0.52867

Jurs Rncg

0.10158

Jurs Rncs

4.11427

Jurs Rpcg

0.20235

Jurs Rpcs

1.85717

Jurs Rpsa

0.47132

Jurs Sasa

646.447

Jurs Tasa

341.76

Jurs Tpsa

304.687

Num Atoms

Num Bonds

Num Rings

Shadow Xy

123.539

Shadow Xz

59.6159

Shadow Yz

40.7903

Shadow Nu

3.88929

Tcm Name2

Prunus davidiana

V Adj Equ

360.824

V Adj Mag

413.947

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/桃仁/Prunus davidiana/3D/Populoside.mol2

Chi V 3 Ch

Dipole Mag

5.64571

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

57.971

Es Sum Ss O

16.142

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

24.1387

Kappa 2 Am

10.8772

Kappa 3 Am

6.05684

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

10.547

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.523

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.546

Es Sum Dss C

-0.681

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-363.861

Jurs Dpsa 3

130.272

Jurs Fnsa 1

0.78143

Jurs Fnsa 2

-3.02736

Jurs Fnsa 3

-0.17948

Jurs Fpsa 1

0.21856

Jurs Fpsa 2

0.30854

Jurs Fpsa 3

0.02204

Jurs Pnsa 1

505.154

Jurs Pnsa 2

-1957.02

Jurs Pnsa 3

-116.02

Jurs Ppsa 1

141.293

Jurs Ppsa 3

14.2526

Jurs Wnsa 1

326.555

Jurs Wnsa 2

-1265.11

Jurs Wnsa 3

-75.0005

Jurs Wpsa 1

91.3383

Jurs Wpsa 3

9.21355

Num Pi Bonds

Tcm Name En

TAO REN

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

2.活血调经药(11-11)

Admet Psa 2 D

168.984

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-0.772

Es Sum Ss Nh2

Es Sum Sss Ch

-7.154

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.08

Admet Ext Ppb

-12.4416

Drug Likeness

0.193

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

4.48283

Shadow Xyfrac

0.57051

Shadow Xzfrac

0.70512

Shadow Yzfrac

0.73263

Strain Energy

34.77

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

448.137

Molecular Sasa

649.367

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

18.1335

Shadow Ylength

11.9414

Shadow Zlength

4.66242

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating menstruationregulating medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC=C(C(=C1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Molecular Savol

573.114

Molecule Weight

286.3448.46

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.96189

Admet Solubility

-2.58

Canonical Smiles

C1=CC=C(C(=C1)COC(=O)C=CC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

populoside26632-35-9CHEMBL462995MEGxp0_000687AKOS040735169NCGC00380503-01NCGC00380503-01_C22H24O10_2-(beta-D-Glucopyranosyloxy)benzyl (2E)-3-(3,4-dihydroxyphenyl)acrylate

Minimized Energy

-3.36

Molecular Weight

448.140

Molecular Volume

340.25

Molecular Weight

390.38

Num Macro Chains

Molecular Formula

C22H24O10

Molecular Formula

C20H22O8

Molecular Formula

C20H22O8C22H24O10

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

274.592

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.159

Admet Ext Hepatotoxic

-13.2086

Admet Unknown Alog P98

Molecular Surface Area

429.36

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

166.14

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.422

Admet Ext Ppb Applicability#Md

15.3406

Fda Maximum Daily Dose (Fdamdd)

0.011

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.8195

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.386

Admet Ext Hepatotoxic Applicability#Md

12.3976

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

3e-05

Quantitative Estimate Of Drug Likeness（Qed）

0.193