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Herb: 9Ingredient: 1Links: 9
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8372
- Core Entity Id
- 12475
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxy-2,5-dimethyl-chromone
- Name En
- Pubchem Id
- 5316891
- Smiles Canonical
- CC1=CC(=CC2=C1C(=O)C=C(O2)C)O
- Molecular Formula
- C11H10O3
- Molecular Weight
- 190.1980
- Inchikey
- CRNGFKXWIYTEPH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10O3/c1-6-3-8(12)5-10-11(6)9(13)4-7(2)14-10/h3-5,12H,1-2H3
- Isomeric Smiles
- CC1=CC(=CC2=C1C(=O)C=C(O2)C)O
- Cas Id
- 38412-47-4
- Ob Score
- 16.1290
- Mol Logp
- 2.1154
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6920
- Polar Surface Area
- 46.5300
- Molecular Volume
- 147.8300
- Alogp
- 2.1460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxy-2,5-Dimethyl-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-hydroxy-2,5-dimethyl-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxy-2,5-dimethyl-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxy-2,5-dimethyl-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5Dimethyl7hydroxy chromone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5Dimethyl7hydroxy chromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
38412-47-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
38412-47-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-2,5-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-2,5-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
68L85KAC8Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
68L85KAC8Q
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-2,5-dimethyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-2,5-dimethyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2,5-dimethylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2,5-dimethylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2,5-dimethylchromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2,5-dimethylchromone
Role
alias
Source
HERB_v2
Preferred
No
Name
Altechromone A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Altechromone A
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2,5-dimethyl-4H-chromen-4-one
Role
preferred
Source
TCMBank
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
Name
2,5-Dimethyl-7-Hydroxy Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,5-Dimethyl-7-hydroxy chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
天山大黄;人参;虎杖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN SHAN DA HUANG;REN SHEN;HU ZHANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tianshan Mountain Rhubarb;Ginseng;Japanese Fleeceflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5Dimethyl7hydroxy chromone38412-47-44H-1-Benzopyran-4-one, 7-hydroxy-2,5-dimethyl-68L85KAC8Q7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one7-Hydroxy-2,5-dimethyl-4H-chromen-4-one7-hydroxy-2,5-dimethylchromen-4-one7-hydroxy-2,5-dimethylchromoneAltechromone A柴胡Bupleurum chinenseRadix Bupleuri1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing2,5-Dimethyl-7-Hydroxy Chromone天山大黄;人参;虎杖TIAN SHAN DA HUANG;REN SHEN;HU ZHANGTianshan Mountain Rhubarb;Ginseng;Japanese Fleeceflower
Cross References
Trusted external identifiers retained for this final record.
Cas
38412-47-4
Herb
HBIN004653HBIN013212
Npass
NPC242712
Tcmid
339176359
Tcmsp
MOL013282
Sym Map
SMIT13957SMIT15168
Pub Chem
5316891
Tcmbank
TCMBANKIN059863TCMBANKIN007183TCMBANKIN051040
Etcm Ingredient
2,5-Dimethyl-7-hydroxy chromone
Itcmdb Generated
ITX-INGREDIENT-AEE722966A8CITX-INGREDIENT-1FB675FBF662ITX-INGREDIENT-5FB5E7A19D08
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32486
Jx
2.56847
Jy
2.67715
Bic
0.7693
Cic
0.48249
Phi
1.98273
Sic
0.87327
Log D
1.676
Sc 0
14
Sc 1
15
Sc 2
22
Type
Other ingredients
Alog P
2.146
Chi 0
10.2925
Chi 1
6.57538
Chi 2
6.44515
In Ch I
InChI=1S/C11H10O3/c1-6-3-8(12)5-10-11(6)9(13)4-7(2)14-10/h3-5,12H,1-2H3
Mol Wt
190.198
Pmi X
67.2508
Cas Id
38412-47-4
Energy
22.18
Sc 3 C
6
Sc 3 P
28
Smiles
CC1=CC(=CC2=C1C(=O)C=C(O2)C)O
Zagreb
74
37 Flag
37
Chi 3 C
1.32653
Chi 3 P
4.817
Chi V 0
7.99576
Chi V 1
4.31802
Chi V 2
3.3571
C Count
11
Kappa 1
10.5155
Kappa 2
3.86776
Kappa 3
2.0204
Mol Log P
2.11544
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
53.917
Chi 3 Ch
0
Dipole X
2.46051
Dipole Y
-2.74407
Dipole Z
-0.00051
Iac Mean
1.41713
In Ch Ikey
CRNGFKXWIYTEPH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.12916.12946616.12946639
Suppress
0
Tcm Name
柴胡
Admet Bbb
-0.235
Chi V 3 C
0.51707
Chi V 3 P
2.1358
Es Sum D O
11.59
Es Sum T N
0
E Adj Equ
160.414
E Adj Mag
240.215
Hba Count
2
Hbd Count
1
Iac Total
34.0112
Jurs Rasa
0.70155
Jurs Rncg
0.33308
Jurs Rncs
17.3449
Jurs Rpcg
0.38979
Jurs Rpcs
3.01264
Jurs Rpsa
0.29844
Jurs Sasa
343.931
Jurs Tasa
241.285
Jurs Tpsa
102.646
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
55.1092
Shadow Xz
28.757
Shadow Yz
21.8481
Shadow Nu
3.08192
Tcm Name2
Bupleurum chinense
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/7-hydroxy-2,5-dimethyl-4H-chromen-4-one.mol2
Reference
2, 609
Chi V 3 Ch
0
Dipole Mag
3.68564
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
9.33
Es Sum Ss O
5.344
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.11861
Kappa 2 Am
3.04413
Kappa 3 Am
1.50792
Num Hdonors
1
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
1
Es Count T N
0
Es Sum Aa Ch
3.005
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.818
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.45
Es Sum Dss C
0.48
Es Sum S Ch3
3.48
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-222.201
Jurs Dpsa 3
41.7591
Jurs Fnsa 1
0.82303
Jurs Fnsa 2
-0.89155
Jurs Fnsa 3
-0.1105
Jurs Fpsa 1
0.17696
Jurs Fpsa 2
0.0865
Jurs Fpsa 3
0.01092
Jurs Pnsa 1
283.066
Jurs Pnsa 2
-306.629
Jurs Pnsa 3
-38.0022
Jurs Ppsa 1
60.8646
Jurs Ppsa 3
3.7569
Jurs Wnsa 1
97.3551
Jurs Wnsa 2
-105.459
Jurs Wnsa 3
-13.0701
Jurs Wpsa 1
20.9332
Jurs Wpsa 3
1.29211
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
47.046
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
1
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
3
Num H Donors
1
Admet Alog P98
2.145
Admet Ext Ppb
-6.07277
Drug Likeness
0.692
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
1
Es Count Dss C
2
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
2.05076
Shadow Xyfrac
0.65209
Shadow Xzfrac
0.80712
Shadow Yzfrac
0.79674
Strain Energy
20.47
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
190.063
Molecular Sasa
354.513
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4788
Shadow Ylength
8.06497
Shadow Zlength
3.40008
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=CC2=C1C(=O)C=C(O2)C)O
Molecular Savol
314.155
Molecule Weight
190.21
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.02545
Admet Solubility
-2.82
Canonical Smiles
CC1=CC(=CC2=C1C(=O)C=C(O2)C)O
Herb Alias Names
Altechromone A38412-47-47-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one7-hydroxy-2,5-dimethylchromen-4-one2,5Dimethyl7hydroxy chromone4H-1-Benzopyran-4-one, 7-hydroxy-2,5-dimethyl-7-Hydroxy-2,5-dimethyl-4H-chromen-4-one2,5-dimethyl-7-hydroxychromone7-hydroxy-2,5-dimethylchromone68L85KAC8Q
Minimized Energy
1.71
Molecular Weight
190.060
Molecular Volume
147.83
Molecular Weight
190.2
Molecule Formula
C11H10O3
Num Macro Chains
0
Molecular Formula
C11H10O3
Molecular Formula
C11H10O3
Molecular Formula
C11H10O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.987
Admet Ext Hepatotoxic
-0.356973
Admet Unknown Alog P98
0
Molecular Surface Area
193.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.239
Admet Ext Ppb Applicability#Md
10.0024
Fda Maximum Daily Dose (Fdamdd)
0.868
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.848
Admet Ext Ppb Applicability#Mdpvalue
0.904068
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
10.1327
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000436
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.067007
Quantitative Estimate Of Drug Likeness（Qed）
0.692