Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28865
- Core Entity Id
- 35271
- Source Entity Count
- 1
- Preferred Name
- Paeonin,b
- Name En
- Pubchem Id
- 70697913
- Smiles Canonical
- CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O
- Molecular Formula
- C23H28O11
- Molecular Weight
- 480.4660
- Inchikey
- YKRGDOXKVOZESV-COKHGNMNSA-N
- Inchi
- InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14+,15+,16-,18+,19+,20+,21+,22-,23+/m1/s1
- Isomeric Smiles
- C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O
- Cas Id
- Ob Score
- 17.2858
- Mol Logp
- -1.3575
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3060
- Polar Surface Area
- 145.9100
- Molecular Volume
- 274.3900
- Alogp
- -2.1450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paeonin,B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Paeonin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Paeonin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paeonin,B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paeonin,b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
paeonin,b
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
多花芍药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO HUA SHAO YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Himalayan Peony
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:66720
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66720
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135343
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135343
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Paeonin B多花芍药DUO HUA SHAO YAOHimalayan PeonyCHEBI:66720Q27135343
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038618HBIN038619
Npass
NPC320726
Tcmid
16519
Tcmsp
MOL007028
Sym Map
SMIT08544
Pub Chem
70697913
Tcmbank
TCMBANKIN016738TCMBANKIN042335
Etcm Ingredient
paeonin,b
Itcmdb Generated
ITX-INGREDIENT-5CF11EA148C6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91326
Jx
1.76562
Jy
1.89866
Bic
0.7975
Cic
0.73058
Phi
5.10669
Sic
0.84267
Log D
-2.145
Sc 0
25
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
-2.145
Chi 0
18.353
Chi 1
11.8245
Chi 2
10.997
In Ch I
InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14+,15+,16-,18+,19+,20+,21+,22-,23+/m1/s1
Mol Wt
480.4660000000001
Pmi X
175.176
Energy
20.26
Sc 3 C
13
Sc 3 P
58
Zagreb
136
37 Flag
37
Chi 3 C
2.26304
Chi 3 P
10.2312
Chi V 0
13.6092
Chi V 1
8.01254
Chi V 2
6.52319
C Count
16
Kappa 1
19.7531
Kappa 2
7.55264
Kappa 3
3.45303
Mol Log P
-1.357499999999999
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.679
Chi 3 Ch
0
Dipole X
1.77652
Dipole Y
1.49842
Dipole Z
0.69244
Iac Mean
1.49848
In Ch Ikey
YKRGDOXKVOZESV-COKHGNMNSA-N
Is Chiral
0
Ob Score
17.2858205417.28582117.286
Suppress
0
Tcm Name
多花芍药
Chi V 3 C
1.0872
Chi V 3 P
4.96168
Es Sum D O
12.15
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
4
Hbd Count
5
Iac Total
70.4288
Jurs Rasa
0.48828
Jurs Rncg
0.11979
Jurs Rncs
5.28845
Jurs Rpcg
0.15583
Jurs Rpcs
0
Jurs Rpsa
0.51171
Jurs Sasa
499.592
Jurs Tasa
243.941
Jurs Tpsa
255.651
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
86.7648
Shadow Xz
55.613
Shadow Yz
36.8958
Shadow Nu
2.19013
Tcm Name2
DUO HUA SHAO YAO
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2007_3d_all/16530.mol2
Reference
4319
Chi V 3 Ch
0
Dipole Mag
2.42503
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
48.468
Es Sum Ss O
16.757
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.616
Kappa 2 Am
6.85792
Kappa 3 Am
3.0671
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.604
Es Sum Dss C
0.676
Es Sum S Ch3
1.62
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-158.074
Jurs Dpsa 3
108.489
Jurs Fnsa 1
0.6582
Jurs Fnsa 2
-2.16224
Jurs Fnsa 3
-0.19328
Jurs Fpsa 1
0.34179
Jurs Fpsa 2
0.43731
Jurs Fpsa 3
0.02388
Jurs Pnsa 1
328.833
Jurs Pnsa 2
-1080.23
Jurs Pnsa 3
-96.5566
Jurs Ppsa 1
170.759
Jurs Ppsa 3
11.9322
Jurs Wnsa 1
164.282
Jurs Wnsa 2
-539.676
Jurs Wnsa 3
-48.2389
Jurs Wpsa 1
85.3099
Jurs Wpsa 3
5.96122
Num Pi Bonds
0
Tcm Name En
Himalayan Peony
Admet Psa 2 D
148.168
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.836
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.782
Es Sum Sss Nh
0
Es Sum Ssss C
-1.412
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-2.145
Admet Ext Ppb
-20.417
Drug Likeness
0.306
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
11
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
2.91413
Shadow Xyfrac
0.66339
Shadow Xzfrac
0.6308
Shadow Yzfrac
0.61783
Strain Energy
9.86
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
358.126
Molecular Sasa
510.104
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8956
Shadow Ylength
9.41231
Shadow Zlength
6.34461
Admet Bbb Level
4
Isomeric Smiles
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O
Molecular Savol
444.479
Molecule Weight
358.38
Num Atom Classes
25
Num Bridge Bonds
10
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.07644
Admet Solubility
-0.035
Canonical Smiles
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O
Herb Alias Names
CHEBI:66720Q27135343
Minimized Energy
10.4
Molecular Weight
358.130
Molecular Volume
274.39
Molecular Weight
358.34358.38
Num Macro Chains
0
Molecular Formula
C16H22O9
Molecular Formula
C23H28O11
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
2
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.512
Admet Ext Hepatotoxic
-8.82372
Admet Unknown Alog P98
0
Molecular Surface Area
337.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.468
Admet Ext Ppb Applicability#Md
12.0394
Fda Maximum Daily Dose (Fdamdd)
0.055
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1721
Admet Ext Ppb Applicability#Mdpvalue
0.086655
Molecular Fractional Polar Surface Area
0.432
Admet Ext Hepatotoxic Applicability#Md
11.7676
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002026
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000409
Quantitative Estimate Of Drug Likeness（Qed）
0.415