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Herb: 6Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28931
- Core Entity Id
- 35343
- Source Entity Count
- 1
- Preferred Name
- Paeonin,a
- Name En
- Pubchem Id
- 70697899
- Smiles Canonical
- CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O
- Molecular Formula
- C30H32O12
- Molecular Weight
- 584.5740
- Inchikey
- LATYEZNGPQKAIK-XUTSOIJVSA-N
- Inchi
- InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20+,21+,22-,25+,26+,27+,28+,29-,30+/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)COC(=O)C7=CC=CC=C7)O)O)O)O
- Cas Id
- Ob Score
- 20.3460
- Mol Logp
- 0.5072
- Num H Donors
- 4
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3180
- Polar Surface Area
- 134.9100
- Molecular Volume
- 292.5700
- Alogp
- -1.7360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paeonin,A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Paeonin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paeonin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paeonin,A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
paeonin,a
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
paeonin,a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:66719
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66719
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135342
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27135342
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(Benzoyloxymethyl)-6-Hydroxy-8-Methyl-9,10-Dioxatetracyclo[4.3.1.02,5.03,8]Decan-3-Yl]Oxy]-3,4,5-Trihydroxyoxan-2-Yl]Methyl Benzoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzoyl Paeoniflorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzoyl paeoniflorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzoyl paeoniflorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
38642-49-8
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50378694
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1077641
Role
alias
Source
TCMBank
Preferred
No
Name
benzoylpaeoniflorin
Role
alias
Source
TCMBank
Preferred
No
Name
6'-O-benzoylpaeoniflorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
赤芍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Paeonia lactiflora
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Paeoniae Rubra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.清热凉血药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and blood-cooling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Paeonin aCHEBI:66719Q27135342[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(Benzoyloxymethyl)-6-Hydroxy-8-Methyl-9,10-Dioxatetracyclo[4.3.1.02,5.03,8]Decan-3-Yl]Oxy]-3,4,5-Trihydroxyoxan-2-Yl]Methyl BenzoateBenzoyl Paeoniflorin38642-49-8BDBM50378694CHEMBL1077641benzoylpaeoniflorin6'-O-benzoylpaeoniflorin赤芍Paeonia lactifloraRadix Paeoniae Rubra2.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.
Cas
38642-49-8
Herb
HBIN038615HBIN038616HBIN017827
Npass
NPC327953
Tcmid
165182266
Tcmsp
MOL007026MOL001930MOL007003
Sym Map
SMIT08542SMIT27546SMIT00336
Tcm Id
1962119622217436362
Pub Chem
7069789921631106138107391
Tcmbank
TCMBANKIN000473TCMBANKIN039037TCMBANKIN011861TCMBANKIN040339
Etcm Ingredient
paeonin,abenzoyl paeoniflorin6'-O-benzoylpaeoniflorin
Itcmdb Generated
ITX-INGREDIENT-15320BA62B11ITX-INGREDIENT-00DBDA7A151FITX-INGREDIENT-DCAA614816C1ITX-INGREDIENT-97CB7465F528ITX-INGREDIENT-9F374797EC1F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.99795
Jx
1.75215
Jy
1.88775
Bic
0.80698
Cic
0.70248
Phi
5.61289
Sic
0.85054
Log D
-1.736
Sc 0
26
Sc 1
28
Sc 2
42
Type
Other ingredients
Alog P
-1.736
Chi 0
19.0601
Chi 1
12.3245
Chi 2
11.3774
In Ch I
InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20+,21+,22-,25+,26+,27+,28+,29-,30+/m1/s1
Mol Wt
584.5740000000005
Pmi X
183.672
Energy
20.34
Sc 3 C
13
Sc 3 P
59
Smiles
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O
Zagreb
140
37 Flag
37
Chi 3 C
2.26304
Chi 3 P
10.3663
Chi V 0
14.5702
Chi V 1
8.39324
Chi V 2
6.79809
C Count
17
Kappa 1
20.727
Kappa 2
8.16326
Kappa 3
3.8058
Mol Log P
0.5071999999999992
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.43
Chi 3 Ch
0
Dipole X
1.37503
Dipole Y
3.69803
Dipole Z
0.62433
Iac Mean
1.48275
In Ch Ikey
LATYEZNGPQKAIK-XUTSOIJVSA-N
Is Chiral
0
Ob Score
20.34620.3460449720.346045
Suppress
0
Tcm Name
赤芍
Chi V 3 C
1.0872
Chi V 3 P
5.09011
Es Sum D O
12.321
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
5
Hbd Count
4
Iac Total
74.1375
Jurs Rasa
0.57558
Jurs Rncg
0.12023
Jurs Rncs
5.35927
Jurs Rpcg
0.15121
Jurs Rpcs
0
Jurs Rpsa
0.42441
Jurs Sasa
526.622
Jurs Tasa
303.115
Jurs Tpsa
223.507
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
91.8476
Shadow Xz
60.2922
Shadow Yz
36.7398
Shadow Nu
2.40311
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 A.mol2
Reference
4319
Chi V 3 Ch
0
Dipole Mag
3.99449
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
39.307
Es Sum Ss O
22.106
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.5877
Kappa 2 Am
7.45035
Kappa 3 Am
3.40219
Num Hdonors
4
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
2.83
Es Sum Dss C
1.069
Es Sum S Ch3
3.175
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-66.2733
Jurs Dpsa 3
97.7117
Jurs Fnsa 1
0.56292
Jurs Fnsa 2
-1.84252
Jurs Fnsa 3
-0.15934
Jurs Fpsa 1
0.43707
Jurs Fpsa 2
0.57629
Jurs Fpsa 3
0.0262
Jurs Pnsa 1
296.448
Jurs Pnsa 2
-970.307
Jurs Pnsa 3
-83.9102
Jurs Ppsa 1
230.174
Jurs Ppsa 3
13.8015
Jurs Wnsa 1
156.116
Jurs Wnsa 2
-510.985
Jurs Wnsa 3
-44.189
Jurs Wpsa 1
121.215
Jurs Wpsa 3
7.2682
Num Pi Bonds
0
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
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
4
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.163
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.542
Es Sum Sss Nh
0
Es Sum Ssss C
-1.358
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
-1.736
Admet Ext Ppb
-20.49
Drug Likeness
0.318
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
2
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
12
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
26
Rad Of Gyration
2.9538
Shadow Xyfrac
0.63392
Shadow Xzfrac
0.62134
Shadow Yzfrac
0.60937
Strain Energy
10.32
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
372.142
Molecular Sasa
536.654
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2704
Shadow Ylength
9.48804
Shadow Zlength
6.35441
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
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)COC(=O)C7=CC=CC=C7)O)O)O)O
Molecular Savol
466.165
Molecule Weight
372.41
Num Atom Classes
26
Num Bridge Bonds
10
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.7283
Admet Solubility
-0.271
Canonical Smiles
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O
Herb Alias Names
CHEBI:66719Q27135342
Minimized Energy
10.02
Molecular Weight
372.140
Molecular Volume
292.57
Molecular Weight
372.41584.6 g/mol
Molecule Formula
C30H32O12
Num Macro Chains
0
Molecular Formula
C17H24O9
Molecular Formula
C30H32O12
Molecular Formula
C30H32O12
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
209.62
Num Bridge Head Atoms
2
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.005
Admet Ext Hepatotoxic
-7.96551
Admet Unknown Alog P98
0
Molecular Surface Area
361.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
134.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.39
Admet Ext Ppb Applicability#Md
13.346
Fda Maximum Daily Dose (Fdamdd)
0.598
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5564
Admet Ext Ppb Applicability#Mdpvalue
0.001604
Molecular Fractional Polar Surface Area
0.373
Admet Ext Hepatotoxic Applicability#Md
13.0567
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000855
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.439