Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7733
- Core Entity Id
- 11775
- Source Entity Count
- 1
- Preferred Name
- 6-methoxy-2-(2-phenylethyl)chromone
- Name En
- Pubchem Id
- 5319482
- Smiles Canonical
- COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3
- Molecular Formula
- C18H16O3
- Molecular Weight
- 280.3230
- Inchikey
- JOYYVGVYUHRBAE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O3/c1-20-14-9-10-18-16(11-14)17(19)12-15(21-18)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3
- Cas Id
- Ob Score
- 20.8699
- Mol Logp
- 3.5868
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7330
- Polar Surface Area
- 35.5300
- Molecular Volume
- 218.1400
- Alogp
- 3.8970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Methoxy-2-(2-Phenylethyl)Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-Methoxy-2-(2-phenylethyl) chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-methoxy-2-(2-phenylethyl)chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-methoxy-2-(2-phenylethyl)chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-methoxy-2-(2-phenylethyl)chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Phenethyl-6-methoxychromone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 6-methoxy-2-(2-phenylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 6-methoxy-2-(2-phenylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 6-methoxy-2-(2-phenylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
6-METHOXY-2-(2-PHENYLETHYL)CHROMEN-4-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
6-METHOXY-2-(2-PHENYLETHYL)CHROMEN-4-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-METHOXY-2-(2-PHENYLETHYL)CHROMEN-4-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
6-METHOXY-2-PHENETHYLCHROMONE
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxy-2-(2-phenylethyl) chromone
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxy-2-(2-phenylethyl) chromone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxy-2-(2-phenylethyl) chromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy-2-phenethyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxy-2-phenethyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy-2-phenethyl-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-2-(2-phenylethyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxy-2-(2-phenylethyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-2-(2-phenylethyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methoxy-2-phenethylchromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
84294-89-3
Role
alias
Source
HERB_v2
Preferred
No
Name
84294-89-3
Role
alias
Source
TCMBank
Preferred
No
Name
84294-89-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSY5V
Role
alias
Source
TCMBank
Preferred
No
Name
AK583418
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030553415
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4453254
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4453254
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK2I5800
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40415755
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40415755
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40415755
Role
alias
Source
itcmdb_public
Preferred
No
Name
JOYYVGVYUHRBAE-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
JOYYVGVYUHRBAE-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
JOYYVGVYUHRBAE-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
白木香;沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MU XIANG;CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese EagIewood;EagIewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha; 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
Aliases
Additional names normalized into the restored final schema.
6-Methoxy-2-(2-phenylethyl) chromone2-Phenethyl-6-methoxychromone4H-1-Benzopyran-4-one, 6-methoxy-2-(2-phenylethyl)-6-METHOXY-2-(2-PHENYLETHYL)CHROMEN-4-ONE6-METHOXY-2-PHENETHYLCHROMONE6-Methoxy-2-phenethyl-4H-chromen-4-one6-methoxy-2-(2-phenylethyl)-4-chromenone6-methoxy-2-(2-phenylethyl)-4H-chromen-4-one6-methoxy-2-phenethylchromen-4-one84294-89-3AC1NSY5VAK583418AKOS030553415CHEMBL4453254CTK2I5800DTXSID40415755JOYYVGVYUHRBAE-UHFFFAOYSA-N白木香;沉香BAI MU XIANG;CHEN XIANGChinese EagIewood;EagIewood沉香Aquilaria agallocha; Aquilaria sinensisCHEN XIANG5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012501
Npass
NPC38790
Tcmid
14051
Tcmsp
MOL010499
Sym Map
SMIT00875
Pub Chem
5319482
Tcmbank
TCMBANKIN020109TCMBANKIN056534TCMBANKIN057647
Etcm Ingredient
6-Methoxy-2-(2-phenylethyl) chromone
Itcmdb Generated
ITX-INGREDIENT-65767A7B6B8EITX-INGREDIENT-A143388B9534ITX-INGREDIENT-EBFEE114836E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.59446
Jx
1.69118
Jy
1.75305
Bic
0.72553
Cic
0.79785
Phi
3.95021
Sic
0.81835
Log D
3.897
Sc 0
21
Sc 1
23
Sc 2
31
Type
Other ingredients
Alog P
3.897
Chi 0
14.6565
Chi 1
10.2584
Chi 2
8.90736
In Ch I
InChI=1S/C18H16O3/c1-20-14-9-10-18-16(11-14)17(19)12-15(21-18)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3
Mol Wt
280.323
Pmi X
73.8439
Energy
29.87
Sc 3 C
6
Sc 3 P
40
Smiles
COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3
Zagreb
108
37 Flag
37
Chi 3 C
1.15082
Chi 3 P
7.51406
Chi V 0
11.8351
Chi V 1
6.90791
Chi V 2
4.92465
C Count
18
Kappa 1
15.879
Kappa 2
7.513
Kappa 3
4.05
Mol Log P
3.586800000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.865
Chi 3 Ch
0
Dipole X
4.75907
Dipole Y
3.52986
Dipole Z
0.00003
Iac Mean
1.3226
In Ch Ikey
JOYYVGVYUHRBAE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.86988220.8698823120.87
Suppress
0
Tcm Name
白木香;沉香
Admet Bbb
0.494
Chi V 3 C
0.45924
Chi V 3 P
3.48822
Es Sum D O
12.163
Es Sum T N
0
E Adj Equ
275.749
E Adj Mag
369.16
Hba Count
3
Hbd Count
0
Iac Total
48.9362
Jurs Rasa
0.84357
Jurs Rncg
0.24909
Jurs Rncs
5.9252
Jurs Rpcg
0.35739
Jurs Rpcs
2.67595
Jurs Rpsa
0.15642
Jurs Sasa
483.583
Jurs Tasa
407.938
Jurs Tpsa
75.6452
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
82.9372
Shadow Xz
47.5434
Shadow Yz
21.6433
Shadow Nu
4.90235
Tcm Name2
BAI MU XIANG;CHEN XIANG
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5449.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
5.92526
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
10.94
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7393
Kappa 2 Am
6.03773
Kappa 3 Am
3.09782
Num Hdonors
0
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
15.451
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.047
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.574
Es Sum Dss C
0.68
Es Sum S Ch3
1.58
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-231.913
Jurs Dpsa 3
42.4118
Jurs Fnsa 1
0.73978
Jurs Fnsa 2
-1.03743
Jurs Fnsa 3
-0.07443
Jurs Fpsa 1
0.26021
Jurs Fpsa 2
0.1386
Jurs Fpsa 3
0.01327
Jurs Pnsa 1
357.748
Jurs Pnsa 2
-501.682
Jurs Pnsa 3
-35.9903
Jurs Ppsa 1
125.835
Jurs Ppsa 3
6.42149
Jurs Wnsa 1
173.001
Jurs Wnsa 2
-242.605
Jurs Wnsa 3
-17.4043
Jurs Wpsa 1
60.8517
Jurs Wpsa 3
3.10532
Num Pi Bonds
0
Tcm Name En
Chinese EagIewood;EagIewood
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
35.16
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.562
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
0
Admet Alog P98
3.897
Admet Ext Ppb
4.92746
Drug Likeness
0.733
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
1
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
16
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.58433
Shadow Xyfrac
0.61643
Shadow Xzfrac
0.83862
Shadow Yzfrac
0.78861
Strain Energy
32.19
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
280.11
Molecular Sasa
490.251
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6711
Shadow Ylength
8.07046
Shadow Zlength
3.40062
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3
Molecular Savol
433.207
Molecule Weight
280.34
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.618426
Admet Solubility
-4.857
Canonical Smiles
COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3
Herb Alias Names
84294-89-34H-1-Benzopyran-4-one, 6-methoxy-2-(2-phenylethyl)-6-Methoxy-2-phenethyl-4H-chromen-4-one6-METHOXY-2-(2-PHENYLETHYL)CHROMEN-4-ONECHEMBL44532546-methoxy-2-(2-phenylethyl)-4H-chromen-4-one6-Methoxy-2-(2-phenylethyl) chromoneDTXSID40415755JOYYVGVYUHRBAE-UHFFFAOYSA-N
Minimized Energy
-2.32
Molecular Weight
280.110
Molecular Volume
218.14
Molecular Weight
280.3 g/mol
Molecule Formula
C18H16O3
Num Macro Chains
0
Molecular Formula
C18H16O3
Molecular Formula
C18H16O3
Molecular Formula
C18H16O3
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.655
Admet Ext Hepatotoxic
-5.49862
Admet Unknown Alog P98
0
Molecular Surface Area
283.25
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
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.113
Admet Ext Ppb Applicability#Md
10.0698
Fda Maximum Daily Dose (Fdamdd)
0.791
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1293
Admet Ext Ppb Applicability#Mdpvalue
0.887342
Molecular Fractional Polar Surface Area
0.125
Admet Ext Hepatotoxic Applicability#Md
11.7641
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000224
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000414
Quantitative Estimate Of Drug Likeness（Qed）
0.733