IngredientID 28917

Paeonin,c

C17H24O9

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Herb: 2Ingredient: 1Target: 2Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28917
Core Entity Id: 35326
Source Entity Count: 1
Preferred Name: Paeonin,c
Name En
Pubchem Id: 44233425
Smiles Canonical: C=C1[C@H](OC)O[C@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]1C(=O)C=C2C
Molecular Formula: C17H24O9
Molecular Weight: 372.3700
Inchikey: OMNBOKMNIVQDNN-MCCSOQQISA-N
Inchi: InChI=1S/C17H24O9/c1-7-4-10(19)9-5-17(7,25-15(23-3)8(9)2)26-16-14(22)13(21)12(20)11(6-18)24-16/h4,9,11-16,18,20-22H,2,5-6H2,1,3H3/t9-,11-,12-,13+,14-,15?,16+,17+/m1/s1
Isomeric Smiles: CC1=CC(=O)[C@@H]2C[C@]1(OC(C2=C)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score: 10.2577
Mol Logp: -1.4066
Num H Donors: 4
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.4390
Polar Surface Area: 134.9100
Molecular Volume: 296.0000
Alogp: -1.0410

Names

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

Name

Paeonin,C

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Paeonin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Paeonin,C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Paeonin,c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

paeonin C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

paeonin,c

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

赤芍

Role

TCM_name

Source

TCMBank

Preferred

Name

Paeonia lactiflora

Role

TCM_name2

Source

TCMBank

Preferred

Name

Radix Paeoniae Rubra

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CHEMBL560121

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL560121

Role

alias

Source

HERB_v2

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

4.清热凉血药(6-6)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and blood-cooling medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Paeonin c赤芍Paeonia lactifloraRadix Paeoniae RubraCHEMBL5601212.清热药(64-64)heat-clearing medicinal4.清热凉血药(6-6)heat-clearing and blood-cooling medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN038621HBIN038622

Npass

NPC21330

Tcmid

16520

Tcmsp

MOL007030

Sym Map

SMIT08546

Pub Chem

44233425

Tcmbank

TCMBANKIN005077TCMBANKIN038024

Etcm Ingredient

paeonin,c

Itcmdb Generated

ITX-INGREDIENT-D7517ABBFEAD

Attributes

Merged source attributes and domain-specific metadata.

3.76718

1.79333

1.93469

Bic

0.7604

Cic

0.93325

Phi

5.34773

Sic

0.80145

Log D

-1.041

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-1.041

Chi 0

19.2233

Chi 1

12.2352

Chi 2

11.5215

In Ch I

InChI=1S/C17H24O9/c1-7-4-10(19)9-5-17(7,25-15(23-3)8(9)2)26-16-14(22)13(21)12(20)11(6-18)24-16/h4,9,11-16,18,20-22H,2,5-6H2,1,3H3/t9-,11-,12-,13+,14-,15?,16+,17+/m1/s1

Mol Wt

372.3700000000001

Pmi X

208.172

Energy

22.97

Sc 3 C

Sc 3 P

Smiles

[C@]12(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@]([H])(C([C@]([H])(OC([H])([H])[H])O1)=C([H])[H])C(=O)C([H])=C2C([H])([H])[H]

Zagreb

142

37 Flag

Chi 3 C

2.45549

Chi 3 P

10.7003

Chi V 0

14.5702

Chi V 1

8.34026

Chi V 2

6.81486

C Count

Kappa 1

20.727

Kappa 2

7.78799

Kappa 3

3.56033

Mol Log P

-1.406599999999999

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

86.751

Chi 3 Ch

Dipole X

1.81514

Dipole Y

5.31656

Dipole Z

0.36928

Iac Mean

1.48275

In Ch Ikey

OMNBOKMNIVQDNN-MCCSOQQISA-N

Is Chiral

Ob Score

10.257710.2577001610.258

Suppress

Tcm Name

赤芍

Chi V 3 C

1.13531

Chi V 3 P

5.19266

Es Sum D O

12.288

Es Sum T N

E Adj Equ

391.21

E Adj Mag

552.659

Hba Count

Hbd Count

Iac Total

74.1375

Jurs Rasa

0.55878

Jurs Rncg

0.11799

Jurs Rncs

3.89393

Jurs Rpcg

0.14248

Jurs Rpcs

Jurs Rpsa

0.44121

Jurs Sasa

502.688

Jurs Tasa

280.895

Jurs Tpsa

221.793

Num Atoms

Num Bonds

Num Rings

Shadow Xy

90.7446

Shadow Xz

54.2212

Shadow Yz

40.1536

Shadow Nu

2.16671

Tcm Name2

Paeonia lactiflora

V Adj Equ

278.585

V Adj Mag

325.212

Mol2 Path

/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/赤芍/Paeonia lactiflora/structure/paeonin C.mol2

Reference

3802

Chi V 3 Ch

Dipole Mag

5.63001

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

39.377

Es Sum Ss O

22.41

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

19.5877

Kappa 2 Am

7.09839

Kappa 3 Am

3.17853

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

3.86

Es Sum Dds N

Es Sum Ds Ch

1.384

Es Sum Dss C

0.769

Es Sum S Ch3

3.042

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-188.703

Jurs Dpsa 3

99.1843

Jurs Fnsa 1

0.68769

Jurs Fnsa 2

-2.29368

Jurs Fnsa 3

-0.17373

Jurs Fpsa 1

0.3123

Jurs Fpsa 2

0.43339

Jurs Fpsa 3

0.02358

Jurs Pnsa 1

345.695

Jurs Pnsa 2

-1153

Jurs Pnsa 3

-87.3301

Jurs Ppsa 1

156.992

Jurs Ppsa 3

11.8542

Jurs Wnsa 1

173.777

Jurs Wnsa 2

-579.6

Jurs Wnsa 3

-43.8997

Jurs Wpsa 1

78.9179

Jurs Wpsa 3

5.95893

Num Pi Bonds

Tcm Name En

Radix Paeoniae Rubra

Level1 Name

2.清热药(64-64)

Level2 Name

4.清热凉血药(6-6)

Admet Psa 2 D

136.283

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

-0.465

Es Sum Ss Nh2

Es Sum Sss Ch

-8.649

Es Sum Sss Nh

Es Sum Ssss C

-1.437

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-1.041

Admet Ext Ppb

-15.4793

Drug Likeness

0.439

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

2.83419

Shadow Xyfrac

0.71777

Shadow Xzfrac

0.64797

Shadow Yzfrac

0.68816

Strain Energy

7.82

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

372.142

Molecular Sasa

525.994

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.465

Shadow Ylength

9.3892

Shadow Zlength

6.21445

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and blood-cooling medicinal

Admet Bbb Level

Isomeric Smiles

CC1=CC(=O)[C@@H]2C[C@]1(OC(C2=C)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Molecular Savol

456.695

Molecule Weight

372.41

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.15834

Admet Solubility

-1.046

Canonical Smiles

CC1=CC(=O)C2CC1(OC(C2=C)OC)OC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

CHEMBL560121

Minimized Energy

15.15

Molecular Weight

372.140

Molecular Volume

296

Molecular Weight

372.367372.41

Num Macro Chains

Molecular Formula

C17H24O9

Molecular Formula

C17H24O9

Molecular Formula

C17H24O9

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

209.62

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.139

Admet Ext Hepatotoxic

-9.71467

Admet Unknown Alog P98

Molecular Surface Area

361.48

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

134.91

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.398

Admet Ext Ppb Applicability#Md

12.3459

Fda Maximum Daily Dose (Fdamdd)

0.017

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.506

Admet Ext Ppb Applicability#Mdpvalue

0.040782

Molecular Fractional Polar Surface Area

0.373

Admet Ext Hepatotoxic Applicability#Md

12.4972

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000959

Admet Ext Hepatotoxic Applicability#Mdpvalue

1.9e-05

Quantitative Estimate Of Drug Likeness（Qed）

0.487