Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50184
- Core Entity Id
- 93195
- Source Entity Count
- 1
- Preferred Name
- 8-carboxy-7-hydroxy coumarin
- Name En
- Pubchem Id
- 90946065
- Smiles Canonical
- O=C(O)c1c(O)ccc2ccc(=O)oc12
- Molecular Formula
- C10H6O5
- Molecular Weight
- 206.1520
- Inchikey
- TWQSBELIZGCPLE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H6O5/c11-6-3-1-5-2-4-7(12)15-9(5)8(6)10(13)14/h1-4,11H,(H,13,14)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.2870
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 83.8300
- Molecular Volume
- 140.9700
- Alogp
- 1.2870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-carboxy-7-hydroxy coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-carboxy-7-hydroxy coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Peucedanum praeruptorum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIAN HU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
前胡Peucedanum praeruptorumQIAN HU9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN033951
Etcm Ingredient
8-carboxy-7-hydroxy coumarin
Itcmdb Generated
ITX-INGREDIENT-D3244D606EEBITX-INGREDIENT-EE70AB9F2A78
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37355
Jx
2.58425
Jy
2.73035
Bic
0.75649
Cic
0.53333
Phi
2.20011
Sic
0.86348
Log D
-0.889
Sc 0
15
Sc 1
16
Sc 2
23
Alog P
1.287
Chi 0
10.9996
Chi 1
7.09222
Chi 2
6.71816
Pmi X
75.8786
Energy
18.9
Sc 3 C
6
Sc 3 P
30
Smiles
c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c(C(O[H])=O)c1O[H]
Zagreb
78
37 Flag
37
Chi 3 C
1.27157
Chi 3 P
5.22434
Chi V 0
7.42857
Chi V 1
4.08507
Chi V 2
2.93762
C Count
10
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.24
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
50.076
Chi 3 Ch
0
Dipole X
2.78854
Dipole Y
3.51318
Dipole Z
0.00029
Iac Mean
1.51904
Is Chiral
0
Tcm Name
前胡
Admet Bbb
-1.104
Chi V 3 C
0.35517
Chi V 3 P
1.98164
Es Sum D O
21.753
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
3
Hbd Count
1
Iac Total
31.9
Jurs Rasa
0.44164
Jurs Rncg
0.22374
Jurs Rncs
8.43866
Jurs Rpcg
0.32511
Jurs Rpcs
3.21944
Jurs Rpsa
0.55835
Jurs Sasa
340.155
Jurs Tasa
150.229
Jurs Tpsa
189.926
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
55.5523
Shadow Xz
26.4785
Shadow Yz
21.9986
Shadow Nu
2.85331
Tcm Name2
Peucedanum praeruptorum
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/前胡/Peucedanum praeruptorum/Structure/8-carboxy-7-hydroxy coumarin.mol2
Chi V 3 Ch
0
Dipole Mag
4.48535
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
18.159
Es Sum Ss O
4.738
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.72428
Kappa 2 Am
3.39374
Kappa 3 Am
1.5895
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.714
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.492
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.623
Es Sum Dss C
-1.998
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
-187.994
Jurs Dpsa 3
62.9841
Jurs Fnsa 1
0.77633
Jurs Fnsa 2
-1.24897
Jurs Fnsa 3
-0.16135
Jurs Fpsa 1
0.22366
Jurs Fpsa 2
0.20324
Jurs Fpsa 3
0.02382
Jurs Pnsa 1
264.075
Jurs Pnsa 2
-424.843
Jurs Pnsa 3
-54.8813
Jurs Ppsa 1
76.0807
Jurs Ppsa 3
8.1028
Jurs Wnsa 1
89.8264
Jurs Wnsa 2
-144.513
Jurs Wnsa 3
-18.6682
Jurs Wpsa 1
25.8793
Jurs Wpsa 3
2.75621
Num Pi Bonds
0
Tcm Name En
QIAN HU
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Admet Psa 2 D
85.162
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.287
Admet Ext Ppb
-5.09499
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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 Fragments
1
Num Hydrogens
6
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.30894
Shadow Xyfrac
0.70034
Shadow Xzfrac
0.80272
Shadow Yzfrac
0.79132
Strain Energy
19.79
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
206.022
Molecular Sasa
352.783
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.70151
Shadow Ylength
8.17614
Shadow Zlength
3.40008
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
3
Molecular Savol
318.34
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.44848
Admet Solubility
-1.909
Minimized Energy
-0.89
Molecular Weight
206.020
Molecular Volume
140.97
Molecular Weight
206.152
Num Macro Chains
0
Molecular Formula
C10H6O5
Molecular Formula
C10H6O5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
147.364
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.673
Admet Ext Hepatotoxic
-1.00018
Admet Unknown Alog P98
0
Molecular Surface Area
186.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
83.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.417
Admet Ext Ppb Applicability#Md
11.5308
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7169
Admet Ext Ppb Applicability#Mdpvalue
0.235916
Molecular Fractional Polar Surface Area
0.448
Admet Ext Hepatotoxic Applicability#Md
9.27072
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.036919
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.326598
Quantitative Estimate Of Drug Likeness（Qed）
0.684