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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8411
- Core Entity Id
- 12519
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxy-8-(2-hydroxyethyl)coumarin
- Name En
- Pubchem Id
- 11745794
- Smiles Canonical
- C1=CC(=C(C2=C1C=CC(=O)O2)CCO)O
- Molecular Formula
- C11H10O4
- Molecular Weight
- 206.1970
- Inchikey
- SWKJRSKBKHLXMA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10O4/c12-6-5-8-9(13)3-1-7-2-4-10(14)15-11(7)8/h1-4,12-13H,5-6H2
- Isomeric Smiles
- C1=CC(=C(C2=C1C=CC(=O)O2)CCO)O
- Cas Id
- Ob Score
- 30.9507
- Mol Logp
- 1.0334
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7200
- Polar Surface Area
- 66.7600
- Molecular Volume
- 152.2900
- Alogp
- 1.3740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxy-8-(2-Hydroxyethyl)Coumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-hydroxy-8-(2-hydroxyethyl)coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxy-8-(2-hydroxyethyl)coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxy-8-(2-hydroxyethyl)coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-hydroxy-8-(2-hydroxyethyl)coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 7-hydroxy-8-(2-hydroxyethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-hydroxy-8-(2-hydroxyethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
612086-87-0
Role
alias
Source
HERB_v2
Preferred
No
Name
612086-87-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-8-(2-hydroxyethyl)-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-8-(2-hydroxyethyl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-8-(2-hydroxyethyl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-8-(2-hydroxyethyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Phellodenol B
Role
alias
Source
HERB_v2
Preferred
No
Name
Phellodenol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
台湾黄檗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN HUANG BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Corktree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
phellodenol-B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phellodendron chinense
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
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-Benzopyran-2-one, 7-hydroxy-8-(2-hydroxyethyl)-612086-87-07-hydroxy-8-(2-hydroxyethyl)-2-chromenone7-hydroxy-8-(2-hydroxyethyl)chromen-2-onePhellodenol B台湾黄檗TAI WAN HUANG BOTaiwan Corktree*phellodenol-B黄柏Phellodendron chinense2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013257HBIN039442
Npass
NPC223632
Tcmid
17054
Tcmsp
MOL006415
Sym Map
SMIT08035
Pub Chem
11745794
Tcmbank
TCMBANKIN005090TCMBANKIN042674TCMBANKIN034851
Etcm Ingredient
7-hydroxy-8-(2-hydroxyethyl)coumarin
Itcmdb Generated
ITX-INGREDIENT-5A6E72636FF9ITX-INGREDIENT-525DF009B14A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50689
Jx
2.44981
Jy
2.56295
Bic
0.79841
Cic
0.39999
Phi
2.63767
Sic
0.89761
Log D
0.674
Sc 0
15
Sc 1
16
Sc 2
22
Type
Other ingredients
Alog P
1.374
Chi 0
10.8365
Chi 1
7.21954
Chi 2
6.34932
In Ch I
InChI=1S/C11H10O4/c12-6-5-8-9(13)3-1-7-2-4-10(14)15-11(7)8/h1-4,12-13H,5-6H2
Mol Wt
206.1969999999999
Pmi X
85.808
Energy
20.94
Sc 3 C
5
Sc 3 P
29
Smiles
c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c(C([H])([H])C([H])([H])O[H])c1O[H]
Zagreb
76
37 Flag
37
Chi 3 C
0.9632
Chi 3 P
5.20594
Chi V 0
7.93453
Chi V 1
4.57712
Chi V 2
3.20963
C Count
11
Kappa 1
11.4844
Kappa 2
4.88842
Kappa 3
2.39714
Mol Log P
1.0334
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
54.888
Chi 3 Ch
0
Dipole X
4.57777
Dipole Y
5.60207
Dipole Z
0.00077
Iac Mean
1.47293
In Ch Ikey
SWKJRSKBKHLXMA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.95066630.950666130.951
Suppress
0
Tcm Name
台湾黄檗
Admet Bbb
-0.803
Chi V 3 C
0.33541
Chi V 3 P
2.22965
Es Sum D O
11.04
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
2
Hbd Count
2
Iac Total
36.8234
Jurs Rasa
0.54851
Jurs Rncg
0.27923
Jurs Rncs
15.1987
Jurs Rpcg
0.52993
Jurs Rpcs
5.11971
Jurs Rpsa
0.45148
Jurs Sasa
358.867
Jurs Tasa
196.844
Jurs Tpsa
162.023
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
58.6224
Shadow Xz
28.206
Shadow Yz
22.5024
Shadow Nu
3.02047
Tcm Name2
TAI WAN HUANG BO
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2007_3d_all/17068.mol2
Reference
4722
Chi V 3 Ch
0
Dipole Mag
7.23459
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
18.399
Es Sum Ss O
4.999
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.0423
Kappa 2 Am
3.93982
Kappa 3 Am
1.82591
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.182
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.575
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.947
Es Sum Dss C
-0.466
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
-130.383
Jurs Dpsa 3
60.523
Jurs Fnsa 1
0.68165
Jurs Fnsa 2
-0.96673
Jurs Fnsa 3
-0.15254
Jurs Fpsa 1
0.31834
Jurs Fpsa 2
0.17448
Jurs Fpsa 3
0.01611
Jurs Pnsa 1
244.625
Jurs Pnsa 2
-346.925
Jurs Pnsa 3
-54.7402
Jurs Ppsa 1
114.242
Jurs Ppsa 3
5.78276
Jurs Wnsa 1
87.7877
Jurs Wnsa 2
-124.5
Jurs Wnsa 3
-19.6444
Jurs Wpsa 1
40.9976
Jurs Wpsa 3
2.07524
Num Pi Bonds
0
Tcm Name En
Taiwan Corktree*
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
67.861
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
0.154
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
4
Num H Donors
2
Admet Alog P98
1.374
Admet Ext Ppb
-4.15178
Drug Likeness
0.72
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
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.35496
Shadow Xyfrac
0.68452
Shadow Xzfrac
0.80769
Shadow Yzfrac
0.79365
Strain Energy
18.59
Es Count Ss Ch2
2
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
206.058
Molecular Sasa
376.969
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2703
Shadow Ylength
8.33853
Shadow Zlength
3.40024
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C2=C1C=CC(=O)O2)CCO)O
Molecular Savol
335.365
Molecule Weight
206.21
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.6364
Admet Solubility
-1.659
Canonical Smiles
C1=CC(=C(C2=C1C=CC(=O)O2)CCO)O
Herb Alias Names
Phellodenol B612086-87-02H-1-Benzopyran-2-one, 7-hydroxy-8-(2-hydroxyethyl)-7-hydroxy-8-(2-hydroxyethyl)chromen-2-one
Minimized Energy
2.35
Molecular Weight
206.060
Molecular Volume
152.29
Molecular Weight
206.21
Num Macro Chains
0
Molecular Formula
C11H10O4
Molecular Formula
C11H10O4
Molecular Formula
C11H10O4
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.653
Admet Ext Hepatotoxic
-3.19311
Admet Unknown Alog P98
0
Molecular Surface Area
199.41
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
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.319
Admet Ext Ppb Applicability#Md
12.4434
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9748
Admet Ext Ppb Applicability#Mdpvalue
0.031344
Molecular Fractional Polar Surface Area
0.334
Admet Ext Hepatotoxic Applicability#Md
10.7809
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000323
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01215
Quantitative Estimate Of Drug Likeness（Qed）
0.720