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Herb: 7Ingredient: 1Target: 2Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7640
- Core Entity Id
- 11674
- Source Entity Count
- 1
- Preferred Name
- 6-hydroxy-2-(2-phenylethyl)chromone
- Name En
- Pubchem Id
- 5318315
- Smiles Canonical
- O=c1cc(CCc2ccccc2)oc2ccc(O)cc12
- Molecular Formula
- C17H14O3
- Molecular Weight
- 266.2960
- Inchikey
- QIYUDFMVCDXKBQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O3/c18-13-7-9-17-15(10-13)16(19)11-14(20-17)8-6-12-4-2-1-3-5-12/h1-5,7,9-11,18H,6,8H2
- Isomeric Smiles
- C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O
- Cas Id
- Ob Score
- 21.9930
- Mol Logp
- 3.2838
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7910
- Polar Surface Area
- 46.5300
- Molecular Volume
- 202.0200
- Alogp
- 3.6710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Hydroxy-2-(2-Phenylethyl)Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-hydroxy-2-(2-phenylethyl)chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-hydroxy-2-(2-phenylethyl)chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-hydroxy-2-(2-phenylethyl)chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-hydroxy-2-(2-phenylethyl)chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria sinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Phenethyl-6-hydroxychromone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenethyl-6-hydroxychromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxy-2-(2-phenylethyl) chromone
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxy-2-(2-phenylethyl) chromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxy-2-(2-phenylethyl) chromone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxy-2-phenethylchromone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxy-2-phenethylchromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-2-(2-phenylethyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-2-(2-phenylethyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-2-(2-phenylethyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-2-(2-phenylethyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-2-phenethyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-2-phenethyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
84294-90-6
Role
alias
Source
HERB_v2
Preferred
No
Name
84294-90-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL358544
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL358544
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101346092
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101346092
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8142
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8142
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
白木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese EagIewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
沉香Aquilaria sinensisCHEN XIANG2-Phenethyl-6-hydroxychromone6-Hydroxy-2-(2-phenylethyl) chromone6-Hydroxy-2-phenethylchromone6-hydroxy-2-(2-phenylethyl)-4-chromenone6-hydroxy-2-(2-phenylethyl)chromen-4-one6-hydroxy-2-phenethyl-4H-chromen-4-one84294-90-6CHEMBL358544DTXSID101346092HY-N81425.理气药(22-22)qi-regulating medicinal白木香BAI MU XIANGChinese EagIewood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012390
Npass
NPC7569
Tcmid
1061510616
Tcmsp
MOL010497
Sym Map
SMIT00980
Pub Chem
5318315
Tcmbank
TCMBANKIN048857TCMBANKIN056151
Etcm Ingredient
6-hydroxy-2-(2-phenylethyl)chromone
Itcmdb Generated
ITX-INGREDIENT-FAFD5F0C1120ITX-INGREDIENT-B1422B0C6500
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58418
Jx
1.70125
Jy
1.7557
Bic
0.73043
Cic
0.73774
Phi
3.45744
Sic
0.8293
Log D
3.657
Sc 0
20
Sc 1
22
Sc 2
30
Type
Other ingredients
Alog P
3.671
Chi 0
13.9494
Chi 1
9.72034
Chi 2
8.73825
In Ch I
InChI=1S/C17H14O3/c18-13-7-9-17-15(10-13)16(19)11-14(20-17)8-6-12-4-2-1-3-5-12/h1-5,7,9-11,18H,6,8H2
Mol Wt
266.296
Pmi X
59.2831
Energy
30.1
Sc 3 C
6
Sc 3 P
38
Smiles
C1(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])=C([H])C(c3c(O1)c([H])c([H])c(O[H])c3[H])=O
Zagreb
104
37 Flag
37
Chi 3 C
1.23537
Chi 3 P
7.09029
Chi V 0
10.8741
Chi V 1
6.51915
Chi V 2
4.74302
C Count
17
Kappa 1
14.9174
Kappa 2
6.84
Kappa 3
3.8144
Mol Log P
3.283800000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.096
Chi 3 Ch
0
Dipole X
-1.76638
Dipole Y
3.21291
Dipole Z
-0.00051
Iac Mean
1.33614
In Ch Ikey
QIYUDFMVCDXKBQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.99321.9932798321.99328
Suppress
0
Tcm Name
沉香
Admet Bbb
0.236
Chi V 3 C
0.46573
Chi V 3 P
3.26463
Es Sum D O
11.991
Es Sum T N
0
E Adj Equ
261.678
E Adj Mag
354.413
Hba Count
2
Hbd Count
1
Iac Total
45.429
Jurs Rasa
0.7549
Jurs Rncg
0.25515
Jurs Rncs
13.1224
Jurs Rpcg
0.39077
Jurs Rpcs
2.83143
Jurs Rpsa
0.24509
Jurs Sasa
454.641
Jurs Tasa
343.209
Jurs Tpsa
111.432
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
78.0838
Shadow Xz
45.7796
Shadow Yz
20.77
Shadow Nu
4.74242
Tcm Name2
Aquilaria sinensis
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria sinensis/Structure/6-hydroxy-2-(2-phenylethyl)chromone.mol2
Reference
13660
Chi V 3 Ch
0
Dipole Mag
3.66645
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
9.395
Es Sum Ss O
5.708
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7862
Kappa 2 Am
5.4081
Kappa 3 Am
2.87082
Num Hdonors
1
Num Chains
3
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
14.649
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.203
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.504
Es Sum Dss C
0.543
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
-349.335
Jurs Dpsa 3
52.4436
Jurs Fnsa 1
0.88418
Jurs Fnsa 2
-1.25065
Jurs Fnsa 3
-0.1075
Jurs Fpsa 1
0.11581
Jurs Fpsa 2
0.05642
Jurs Fpsa 3
0.00786
Jurs Pnsa 1
401.988
Jurs Pnsa 2
-568.594
Jurs Pnsa 3
-48.8698
Jurs Ppsa 1
52.6527
Jurs Ppsa 3
3.57378
Jurs Wnsa 1
182.76
Jurs Wnsa 2
-258.506
Jurs Wnsa 3
-22.2182
Jurs Wpsa 1
23.9381
Jurs Wpsa 3
1.62478
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
Level1 Name
5.理气药(22-22)
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
1.503
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
3.671
Admet Ext Ppb
0.85878
Drug Likeness
0.791
Es Count Aa Ch
8
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
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
3.70941
Shadow Xyfrac
0.62108
Shadow Xzfrac
0.8347
Shadow Yzfrac
0.78347
Strain Energy
31.94
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
266.094
Molecular Sasa
463.7
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1276
Shadow Ylength
7.79545
Shadow Zlength
3.4007
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O
Molecular Savol
411.521
Molecule Weight
266.31
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.617901
Admet Solubility
-4.24
Canonical Smiles
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O
Herb Alias Names
84294-90-66-Hydroxy-2-phenethylchromone2-Phenethyl-6-hydroxychromone6-hydroxy-2-(2-phenylethyl)chromen-4-one6-hydroxy-2-phenethyl-4H-chromen-4-one6-Hydroxy-2-(2-phenylethyl) chromoneCHEMBL358544DTXSID101346092HY-N8142
Minimized Energy
-1.84
Molecular Weight
266.090
Molecular Volume
202.02
Molecular Weight
266.291
Molecule Formula
C17H14O3
Num Macro Chains
0
Molecular Formula
C17H14O3
Molecular Formula
C17H14O3
Molecular Formula
C17H14O3
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.076
Admet Ext Hepatotoxic
-5.05047
Admet Unknown Alog P98
0
Molecular Surface Area
259.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.183
Admet Ext Ppb Applicability#Md
10.3862
Fda Maximum Daily Dose (Fdamdd)
0.653
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6372
Admet Ext Ppb Applicability#Mdpvalue
0.783031
Molecular Fractional Polar Surface Area
0.179
Admet Ext Hepatotoxic Applicability#Md
11.0935
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006338
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004583
Quantitative Estimate Of Drug Likeness（Qed）
0.791