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Herb: 8Ingredient: 1Target: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19272
- Core Entity Id
- 24600
- Source Entity Count
- 1
- Preferred Name
- Flindersiachromone
- Name En
- Pubchem Id
- 441964
- Smiles Canonical
- C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2
- Molecular Formula
- C17H14O2
- Molecular Weight
- 250.2970
- Inchikey
- VNZNWFQJBFLELF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2
- Isomeric Smiles
- C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2
- Cas Id
- 61828-53-3
- Ob Score
- 20.3610
- Mol Logp
- 3.5782
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7110
- Polar Surface Area
- 26.3000
- Molecular Volume
- 192.7600
- Alogp
- 3.9130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flindersiachromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Flindersiachromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Flindersiachromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(2-Phenylethyl)chromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-Phenylethyl)chromone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2-phenylethyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-phenylethyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2-phenylethyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-phenylethyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-PHENETHYLCHROMONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-PHENETHYLCHROMONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenethyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenethyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2-phenylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2-phenylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
61828-53-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
61828-53-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5092
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5092
Role
alias
Source
HERB_v2
Preferred
No
Name
flidersiachromone
Role
alias
Source
HERB_v2
Preferred
No
Name
flidersiachromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-Phenylethyl) Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(2-Phenylethyl) chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(2-phenylethyl)chromone
Role
preferred
Source
TCMBank
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
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
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2-(2-Phenylethyl)
Role
alias
Source
TCMBank
Preferred
No
Name
chromone2-(2-Phenylethyl) chromone
Role
alias
Source
TCMBank
Preferred
No
Name
chromone2-(2-phenylethyl)
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2-phenylethyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
C09007
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(2-Phenylethyl)chromone2-(2-phenylethyl)-4H-chromen-4-one2-(2-phenylethyl)chromen-4-one2-PHENETHYLCHROMONE2-Phenethyl-4H-chromen-4-one4H-1-Benzopyran-4-one, 2-(2-phenylethyl)-61828-53-3CHEBI:5092flidersiachromone2-(2-Phenylethyl) Chromone沉香Aquilaria sinensisCHEN XIANG5.理气药(22-22)qi-regulating medicinalAquilaria agallocha2-(2-Phenylethyl)chromone2-(2-Phenylethyl) chromonechromone2-(2-phenylethyl)2-(2-phenylethyl)-4-chromenoneC09007
Cross References
Trusted external identifiers retained for this final record.
Cas
61828-53-3
Herb
HBIN026584HBIN003755
Npass
NPC54243
Tcmid
17099
Tcmsp
MOL010493
Sym Map
SMIT11538SMIT17176
Pub Chem
441964
Tcmbank
TCMBANKIN005779TCMBANKIN057645TCMBANKIN058346
Etcm Ingredient
2-(2-Phenylethyl) chromone
Itcmdb Generated
ITX-INGREDIENT-B5180F7E609BITX-INGREDIENT-E7612CDD2F26ITX-INGREDIENT-48D96CC33E89
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.11057
Jx
1.69174
Jy
1.73705
Bic
0.6403
Cic
1.13734
Phi
3.25361
Sic
0.73225
Log D
3.913
Sc 0
19
Sc 1
21
Sc 2
28
Type
Other ingredients
Alog P
3.913
Chi 0
13.0791
Chi 1
9.32649
Chi 2
8.10449
In Ch I
InChI=1S/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2
Mol Wt
250.297
Pmi X
59.2233
Cas Id
61828-53-3
Energy
29.72
Sc 3 C
5
Sc 3 P
36
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([H])c3[H])=O
Zagreb
98
37 Flag
37
Chi 3 C
0.9467
Chi 3 P
6.74788
Chi V 0
10.5042
Chi V 1
6.38486
Chi V 2
4.55872
C Count
17
Kappa 1
13.9592
Kappa 2
6.6352
Kappa 3
3.55555
Mol Log P
3.578200000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.401
Chi 3 Ch
0
Dipole X
-2.48616
Dipole Y
4.64508
Dipole Z
-0.00013
Iac Mean
1.26288
In Ch Ikey
VNZNWFQJBFLELF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.36120.36104201
Suppress
0
Tcm Name
沉香
Admet Bbb
0.641
Chi V 3 C
0.3912
Chi V 3 P
3.18855
Es Sum D O
11.95
Es Sum T N
0
E Adj Equ
242.157
E Adj Mag
325.212
Hba Count
2
Hbd Count
0
Iac Total
41.6752
Jurs Rasa
0.86315
Jurs Rncg
0.26647
Jurs Rncs
4.2828
Jurs Rpcg
0.4617
Jurs Rpcs
3.34544
Jurs Rpsa
0.13684
Jurs Sasa
438.473
Jurs Tasa
378.472
Jurs Tpsa
60.0018
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
74.6976
Shadow Xz
42.7092
Shadow Yz
20.7541
Shadow Nu
4.39663
Tcm Name2
Aquilaria sinensis
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria sinensis/Structure/2-(2-phenylethyl)chromone.mol2
Chi V 3 Ch
0
Dipole Mag
5.26856
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
0
Es Sum Ss O
5.764
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8756
Kappa 2 Am
5.20554
Kappa 3 Am
2.63772
Num Hdonors
0
Num Chains
2
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
17.565
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.557
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.602
Es Sum Dss C
0.775
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
-349.109
Jurs Dpsa 3
37.5711
Jurs Fnsa 1
0.89809
Jurs Fnsa 2
-1.05781
Jurs Fnsa 3
-0.07889
Jurs Fpsa 1
0.1019
Jurs Fpsa 2
0.04199
Jurs Fpsa 3
0.0068
Jurs Pnsa 1
393.791
Jurs Pnsa 2
-463.821
Jurs Pnsa 3
-34.5879
Jurs Ppsa 1
44.6823
Jurs Ppsa 3
2.98319
Jurs Wnsa 1
172.667
Jurs Wnsa 2
-203.373
Jurs Wnsa 3
-15.1659
Jurs Wpsa 1
19.592
Jurs Wpsa 3
1.30804
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
26.23
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.617
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
2
Num H Donors
0
Admet Alog P98
3.913
Admet Ext Ppb
5.32075
Drug Likeness
0.711
Es Count Aa Ch
9
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
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
19
Rad Of Gyration
3.67309
Shadow Xyfrac
0.64136
Shadow Xzfrac
0.84
Shadow Yzfrac
0.78347
Strain Energy
31.5
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
250.099
Molecular Sasa
454.065
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9514
Shadow Ylength
7.78966
Shadow Zlength
3.40064
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2
Molecular Savol
402.389
Molecule Weight
250.31
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.515238
Admet Solubility
-4.867
Canonical Smiles
C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2
Herb Alias Names
2-(2-Phenylethyl)chromone61828-53-3flidersiachromone2-Phenethyl-4H-chromen-4-one2-(2-phenylethyl)chromen-4-one4H-1-Benzopyran-4-one, 2-(2-phenylethyl)-CHEBI:50922-PHENETHYLCHROMONE2-(2-phenylethyl)-4H-chromen-4-one
Minimized Energy
-1.78
Molecular Weight
250.100
Molecular Volume
192.76
Molecular Weight
250.292
Num Macro Chains
0
Molecular Formula
C17H14O2
Molecular Formula
C17H14O2
Molecular Formula
C17H14O2
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.536
Admet Ext Hepatotoxic
-5.47314
Admet Unknown Alog P98
0
Molecular Surface Area
247.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.109
Admet Ext Ppb Applicability#Md
10.038
Fda Maximum Daily Dose (Fdamdd)
0.222
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.537
Admet Ext Ppb Applicability#Mdpvalue
0.895467
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
11.6471
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.050299
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000649
Quantitative Estimate Of Drug Likeness（Qed）
0.711