IngredientID 8836

8-diebenzoylpaeoniflorin

C16H24O10

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8836
Core Entity Id: 12988
Source Entity Count: 1
Preferred Name: 8-diebenzoylpaeoniflorin
Name En
Pubchem Id: 11968422
Smiles Canonical: CC12CC3(C4CC1(C4(C(O2)O3)CO)OC5C(C(C(C(O5)CO)O)O)O)O
Molecular Formula: C16H24O10
Molecular Weight: 376.3580
Inchikey: LTXNSYGCFNCQRW-RRZONRCHSA-N
Inchi: InChI=1S/C16H24O10/c1-13-4-15(22)7-2-16(13,14(7,5-18)12(25-13)26-15)24-11-10(21)9(20)8(19)6(3-17)23-11/h6-12,17-22H,2-5H2,1H3/t6-,7?,8-,9+,10-,11+,12?,13+,14?,15-,16?/m1/s1
Isomeric Smiles: C[C@]12C[C@@]3(C4CC1(C4(C(O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: -3.2222
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.2950
Polar Surface Area: 158.3000
Molecular Volume: 288.4600
Alogp: -3.3270

Names

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

Name

8-Diebenzoylpaeoniflorin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

8-Diebenzoylpaeoniflorin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

8-diebenzoylpaeoniflorin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

8-diebenzoylpaeoniflorin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Desbenzoylpaeoniflorin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

desbenzoylpaeoniflorin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

赤芍药;赤芍

Role

TCM_name

Source

TCMBank

Preferred

Name

CHI SHAO YAO;CHI SHAO wild

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Peony (wiId)

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Desbenzoylpaeoniflorin赤芍药;赤芍CHI SHAO YAO;CHI SHAO wildCommon Peony (wiId)

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN013709HBIN023453

Npass

NPC188009

Tcmid

5482

Sym Map

SMIT23512

Pub Chem

11968422

Tcmbank

TCMBANKIN055705TCMBANKIN060071

Etcm Ingredient

8-Diebenzoylpaeoniflorin

Itcmdb Generated

ITX-INGREDIENT-5AC910BF8DAAITX-INGREDIENT-991DB1752A74ITX-INGREDIENT-C39659F949B0

Attributes

Merged source attributes and domain-specific metadata.

3.79621

1.41345

1.52166

Bic

0.77365

Cic

0.90422

Phi

3.36775

Sic

0.80763

Log D

-3.327

Sc 0

Sc 1

Sc 2

Type

Blood ingredients

Alog P

-3.327

Chi 0

18.6983

Chi 1

12.1782

Chi 2

12.675

In Ch I

InChI=1S/C16H24O10/c1-13-4-15(22)7-2-16(13,14(7,5-18)12(25-13)26-15)24-11-10(21)9(20)8(19)6(3-17)23-11/h6-12,17-22H,2-5H2,1H3/t6-,7?,8-,9+,10-,11+,12?,13+,14?,15-,16?/m1/s1

Mol Wt

376.3580000000001

Pmi X

195.488

Energy

102.06

Sc 3 C

Sc 3 P

Smiles

CC12CC3(C4CC1(C4(C(O2)O3)CO)OC5C(C(C(C(O5)CO)O)O)O)O[C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([C@@](C([H])([H])O[H])([C@]([H])(O3)O4)[C@@]([H])([C@]35O[H])C2([H])[H])[C@]4(C([H])([H])[H])C5([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

Zagreb

166

Chi 3 C

3.5203

Chi 3 P

12.4655

Chi V 0

14.1862

Chi V 1

8.85161

Chi V 2

8.4174

Kappa 1

18.0556

Kappa 2

5.12637

Kappa 3

1.75029

Mol Log P

-3.222199999999997

Sc 3 Ch

Version

Alog P Mr

79.48

Chi 3 Ch

Dipole X

4.01766

Dipole Y

-3.05005

Dipole Z

1.42236

Iac Mean

1.49868

In Ch Ikey

LTXNSYGCFNCQRW-RRZONRCHSA-N

Is Chiral

Suppress

Tcm Name

赤芍药;赤芍

Chi V 3 C

2.03643

Chi V 3 P

7.38093

Es Sum D O

Es Sum T N

E Adj Equ

470.645

E Adj Mag

713.16

Hba Count

Hbd Count

Iac Total

74.9344

Jurs Rasa

0.41272

Jurs Rncg

0.10685

Jurs Rncs

3.34325

Jurs Rpcg

0.1246

Jurs Rpcs

Jurs Rpsa

0.58727

Jurs Sasa

496.252

Jurs Tasa

204.814

Jurs Tpsa

291.438

Num Atoms

Num Bonds

Num Rings

Shadow Xy

75.3344

Shadow Xz

60.6006

Shadow Yz

45.5735

Shadow Nu

1.50688

Tcm Name2

CHI SHAO YAO;CHI SHAO wild

V Adj Equ

292.241

V Adj Mag

354.413

Mol2 Path

/TCM_database/2003_3d_all/2278.mol2

Reference

722

Chi V 3 Ch

Dipole Mag

5.24095

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

60.551

Es Sum Ss O

23.229

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

17.6818

Kappa 2 Am

4.95208

Kappa 3 Am

1.6784

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

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

1.754

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-224.293

Jurs Dpsa 3

122.496

Jurs Fnsa 1

0.72598

Jurs Fnsa 2

-2.68632

Jurs Fnsa 3

-0.22398

Jurs Fpsa 1

0.27401

Jurs Fpsa 2

0.41133

Jurs Fpsa 3

0.02287

Jurs Pnsa 1

360.272

Jurs Pnsa 2

-1333.09

Jurs Pnsa 3

-111.146

Jurs Ppsa 1

135.979

Jurs Ppsa 3

11.3496

Jurs Wnsa 1

178.786

Jurs Wnsa 2

-661.549

Jurs Wnsa 3

-55.1565

Jurs Wpsa 1

67.4799

Jurs Wpsa 3

5.63225

Num Pi Bonds

Tcm Name En

Common Peony (wiId)

Admet Psa 2 D

160.613

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

-0.45

Es Sum Ss Nh2

Es Sum Sss Ch

-8.277

Es Sum Sss Nh

Es Sum Ssss C

-4.477

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-3.327

Admet Ext Ppb

-18.6511

Drug Likeness

0.295

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

3.274

Shadow Xyfrac

0.62258

Shadow Xzfrac

0.54883

Shadow Yzfrac

0.56754

Strain Energy

21.7

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

376.137

Molecular Sasa

466.314

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.899

Shadow Ylength

9.38075

Shadow Zlength

8.56007

Admet Bbb Level

Isomeric Smiles

C[C@]12C[C@@]3(C4CC1(C4(C(O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

Molecular Savol

402.118

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.13336

Admet Solubility

-0.061

Canonical Smiles

CC12CC3(C4CC1(C4(C(O2)O3)CO)OC5C(C(C(C(O5)CO)O)O)O)O

Minimized Energy

80.36

Molecular Weight

376.140

Molecular Volume

288.46

Molecular Weight

376.356

Molecule Formula

C16H24O10

Num Macro Chains

Molecular Formula

C16H24O10

Molecular Formula

C16H24O10

Molecular Formula

C16H24O10

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

253.783

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

0.895

Admet Ext Hepatotoxic

-9.83567

Admet Unknown Alog P98

Molecular Surface Area

334.54

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

158.3

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.544

Admet Ext Ppb Applicability#Md

10.4078

Fda Maximum Daily Dose (Fdamdd)

0.353

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.0795

Admet Ext Ppb Applicability#Mdpvalue

0.774366

Molecular Fractional Polar Surface Area

0.473

Admet Ext Hepatotoxic Applicability#Md

8.96169

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000252

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.47639

Quantitative Estimate Of Drug Likeness（Qed）

0.295