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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39709
- Core Entity Id
- 75896
- Source Entity Count
- 1
- Preferred Name
- 1-o-caffeoylglycerol
- Name En
- Pubchem Id
- 5315606
- Smiles Canonical
- O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)CO
- Molecular Formula
- C12H14O6
- Molecular Weight
- 254.2380
- Inchikey
- NOHROAYVCRHDHO-DUXPYHPUSA-N
- Inchi
- InChI=1S/C12H14O6/c13-6-9(14)7-18-12(17)4-2-8-1-3-10(15)11(16)5-8/h1-5,9,13-16H,6-7H2/b4-2+
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C(=O)OCC(CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0074
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3350
- Polar Surface Area
- 107.2200
- Molecular Volume
- 202.0200
- Alogp
- 0.6190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-O-caffeoylglycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-o-caffeoylglycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-o-caffeoylglycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-o-caffeoylglycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
柴胡Bupleurum chinenseRadix Bupleuri1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002861
Npass
NPC154146
Tcmid
2907
Pub Chem
5315606
Tcmbank
TCMBANKIN037863
Etcm Ingredient
1-o-caffeoylglycerol
Itcmdb Generated
ITX-INGREDIENT-5F0430653E58
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72548
Jx
2.41587
Jy
2.56112
Bic
0.82357
Cic
0.44444
Phi
5.63217
Sic
0.89341
Log D
0.612
Sc 0
18
Sc 1
18
Sc 2
23
Alog P
0.619
Chi 0
13.5436
Chi 1
8.52407
Chi 2
7.40693
In Ch I
InChI=1S/C12H14O6/c13-6-9(14)7-18-12(17)4-2-8-1-3-10(15)11(16)5-8/h1-5,9,13-16H,6-7H2/b4-2+
Mol Wt
254.238
Pmi X
42.6984
Energy
15.51
Sc 3 C
5
Sc 3 P
25
Smiles
c1([H])c(O[H])c(O[H])c([H])c(\C([H])=C([H])\C(OC([H])([H])[C@]([H])(C([H])([H])O[H])O[H])=O)c1[H]
Zagreb
82
37 Flag
37
Chi 3 C
1.25287
Chi 3 P
5.62368
Chi V 0
9.48366
Chi V 1
5.18377
Chi V 2
3.54792
C Count
12
Kappa 1
16.0556
Kappa 2
8.22684
Kappa 3
6.144
Mol Log P
0.007399999999999296
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
63.547
Chi 3 Ch
0
Dipole X
-2.13871
Dipole Y
1.64024
Dipole Z
0.83979
Iac Mean
1.50524
In Ch Ikey
NOHROAYVCRHDHO-DUXPYHPUSA-N
Is Chiral
0
Tcm Name
柴胡
Admet Bbb
-1.695
Chi V 3 C
0.40253
Chi V 3 P
2.04006
Es Sum D O
11.174
Es Sum T N
0
E Adj Equ
190.962
E Adj Mag
254.084
Hba Count
2
Hbd Count
4
Iac Total
48.1677
Jurs Rasa
0.46308
Jurs Rncg
0.17539
Jurs Rncs
8.87022
Jurs Rpcg
0.37706
Jurs Rpcs
3.55178
Jurs Rpsa
0.53691
Jurs Sasa
458.97
Jurs Tasa
212.543
Jurs Tpsa
246.427
Num Atoms
18
Num Bonds
18
Num Rings
1
Shadow Xy
72.3008
Shadow Xz
50.8084
Shadow Yz
19.6856
Shadow Nu
3.92203
Tcm Name2
Bupleurum chinense
V Adj Equ
163.056
V Adj Mag
186.117
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/1-O-caffeoylglycerol.mol2
Reference
663
Chi V 3 Ch
0
Dipole Mag
2.82307
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
35.737
Es Sum Ss O
4.622
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.4909
Kappa 2 Am
6.99607
Kappa 3 Am
5.09406
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.068
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.036
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.488
Es Sum Dss C
-0.686
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-233.867
Jurs Dpsa 3
97.6119
Jurs Fnsa 1
0.75477
Jurs Fnsa 2
-1.69367
Jurs Fnsa 3
-0.19094
Jurs Fpsa 1
0.24522
Jurs Fpsa 2
0.18562
Jurs Fpsa 3
0.02173
Jurs Pnsa 1
346.419
Jurs Pnsa 2
-777.341
Jurs Pnsa 3
-87.6357
Jurs Ppsa 1
112.551
Jurs Ppsa 3
9.97624
Jurs Wnsa 1
158.996
Jurs Wnsa 2
-356.776
Jurs Wnsa 3
-40.2221
Jurs Wpsa 1
51.6576
Jurs Wpsa 3
4.57879
Num Pi Bonds
0
Tcm Name En
Radix Bupleuri
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
109.492
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.775
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.098
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
0.619
Admet Ext Ppb
-7.21288
Drug Likeness
0.335
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
0
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
18
Rad Of Gyration
3.77465
Shadow Xyfrac
0.65476
Shadow Xzfrac
0.72077
Shadow Yzfrac
0.69919
Strain Energy
17.42
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
254.079
Molecular Sasa
441.287
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6273
Shadow Ylength
6.64106
Shadow Zlength
4.23946
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)OCC(CO)O)O)O
Molecular Savol
390.232
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.47649
Admet Solubility
-0.487
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)OCC(CO)O)O)O
Minimized Energy
-1.91
Molecular Weight
254.080
Molecular Volume
202.02
Molecular Weight
254.236
Num Macro Chains
0
Molecular Formula
C12H14O6
Molecular Formula
C12H14O6
Molecular Formula
C12H14O6
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.488
Admet Ext Hepatotoxic
-9.609
Admet Unknown Alog P98
0
Molecular Surface Area
260.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.434
Admet Ext Ppb Applicability#Md
14.2585
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9084
Admet Ext Ppb Applicability#Mdpvalue
3.1e-05
Molecular Fractional Polar Surface Area
0.412
Admet Ext Hepatotoxic Applicability#Md
9.28533
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003589
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.320041
Quantitative Estimate Of Drug Likeness（Qed）
0.335