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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 157
- Core Entity Id
- 1537
- Source Entity Count
- 1
- Preferred Name
- 2-[2-(4-methoxyphenyl)ethyl] chromone
- Name En
- Pubchem Id
- 185208
- Smiles Canonical
- COc1ccc(CCc2cc(=O)c3ccccc3o2)cc1
- Molecular Formula
- C18H16O3
- Molecular Weight
- 280.3230
- Inchikey
- ZQBJPQZBIGVILA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3
- Isomeric Smiles
- COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2
- Cas Id
- 92911-82-5
- Ob Score
- 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
2-[2-(4'-Methoxyphenyl) Ethyl] Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[2-(4'-Methoxyphenyl)ethyl] chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[2-(4'-methoxyphenyl)-ethyl]chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[2-(4-methoxyphenyl)ethyl] chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[2-(4-methoxyphenyl)ethyl] chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(2-(4-Methoxyphenyl)ethyl)chromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-(4-Methoxyphenyl)ethyl)chromone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-Methoxyphenethyl)chromone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-Methoxyphenethyl)chromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[2-(4-methoxyphenyl)ethyl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[2-(4-methoxyphenyl)ethyl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-[2-(4-methoxyphenyl)ethyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-[2-(4-methoxyphenyl)ethyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Hydroxyselina-4,11-dien-14-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Hydroxyselina-4,11-dien-14-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
92911-82-5
Role
alias
Source
HERB_v2
Preferred
No
Name
92911-82-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:969
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:969
Role
alias
Source
HERB_v2
Preferred
No
Name
Chromone, 2-[2-(4-methoxyphenyl)ethyl]
Role
alias
Source
HERB_v2
Preferred
No
Name
Chromone, 2-[2-(4-methoxyphenyl)ethyl]
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
2-[2-(4'-methoxyphenyl)ethyl] chromone
Role
alias
Source
TCMBank
Preferred
No
Name
CHEN XIANG;Aquilaria sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EagIewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[2-(4'-Methoxyphenyl) Ethyl] Chromone2-[2-(4'-Methoxyphenyl)ethyl] chromone2-[2-(4'-methoxyphenyl)-ethyl]chromone沉香Aquilaria agallochaCHEN XIANG2-(2-(4-Methoxyphenyl)ethyl)chromone2-(4-Methoxyphenethyl)chromone2-[2-(4-methoxyphenyl)ethyl]chromen-4-one4H-1-Benzopyran-4-one, 2-[2-(4-methoxyphenyl)ethyl]-9-Hydroxyselina-4,11-dien-14-oic acid92911-82-5CHEBI:969Chromone, 2-[2-(4-methoxyphenyl)ethyl]5.理气药(22-22)qi-regulating medicinalCHEN XIANG;Aquilaria spEagIewood
Cross References
Trusted external identifiers retained for this final record.
Cas
92911-82-5
Herb
HBIN003661HBIN003662
Npass
NPC209783
Tcmid
1405031572
Sym Map
SMIT16519SMIT19345
Tcm Id
8790
Pub Chem
185208
Tcmbank
TCMBANKIN024051TCMBANKIN061853TCMBANKIN051386
Etcm Ingredient
2-[2-(4'-Methoxyphenyl)ethyl] chromone
Itcmdb Generated
ITX-INGREDIENT-18B88074462AITX-INGREDIENT-9BD1B40B3741ITX-INGREDIENT-ABC8C01998DA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.36804
Jx
1.6317
Jy
1.68759
Bic
0.67983
Cic
1.02427
Phi
3.95021
Sic
0.7668
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
8.89545
In Ch I
InChI=1S/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3
Mol Wt
280.323
Pmi X
61.2499
Cas Id
92911-82-5
Energy
30.07
Sc 3 C
6
Sc 3 P
40
Smiles
c1([H])c([H])c(OC(C([H])([H])C([H])([H])c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C([H])C3=O)c3c([H])c1[H]
Zagreb
108
37 Flag
37
Chi 3 C
1.15082
Chi 3 P
7.56681
Chi V 0
11.8351
Chi V 1
6.90791
Chi V 2
4.92119
C Count
18
Kappa 1
15.879
Kappa 2
7.513
Kappa 3
4.05
Mol Log P
3.586800000000003
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
1.88087
Dipole Y
4.13891
Dipole Z
0.00028
Iac Mean
1.3226
In Ch Ikey
ZQBJPQZBIGVILA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
沉香
Admet Bbb
0.494
Chi V 3 C
0.45924
Chi V 3 P
3.50478
Es Sum D O
12.017
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
0.83082
Jurs Rncg
0.24977
Jurs Rncs
5.5666
Jurs Rpcg
0.35978
Jurs Rpcs
2.60689
Jurs Rpsa
0.16917
Jurs Sasa
478.796
Jurs Tasa
397.794
Jurs Tpsa
81.0025
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
82.7143
Shadow Xz
49.378
Shadow Yz
20.7199
Shadow Nu
5.05376
Tcm Name2
Aquilaria agallocha
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/2-[2-(4'-methoxyphenyl)-ethyl]chromone.mol2
Reference
13658
Chi V 3 Ch
0
Dipole Mag
4.54624
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
10.92
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
15.254
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.308
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.589
Es Sum Dss C
0.732
Es Sum S Ch3
1.651
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-245.965
Jurs Dpsa 3
43.1658
Jurs Fnsa 1
0.75685
Jurs Fnsa 2
-1.05859
Jurs Fnsa 3
-0.07708
Jurs Fpsa 1
0.24314
Jurs Fpsa 2
0.12859
Jurs Fpsa 3
0.01307
Jurs Pnsa 1
362.381
Jurs Pnsa 2
-506.844
Jurs Pnsa 3
-36.9033
Jurs Ppsa 1
116.416
Jurs Ppsa 3
6.26256
Jurs Wnsa 1
173.506
Jurs Wnsa 2
-242.675
Jurs Wnsa 3
-17.6691
Jurs Wpsa 1
55.7394
Jurs Wpsa 3
2.99849
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
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
1.525
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
5.70269
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
4.18552
Shadow Xyfrac
0.61656
Shadow Xzfrac
0.84496
Shadow Yzfrac
0.78055
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
17.1852
Shadow Ylength
7.80625
Shadow Zlength
3.40048
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2
Molecular Savol
433.207
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.571507
Admet Solubility
-4.844
Canonical Smiles
COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2
Herb Alias Names
2-(4-Methoxyphenethyl)chromone92911-82-52-[2-(4-methoxyphenyl)ethyl]chromen-4-one2-(2-(4-Methoxyphenyl)ethyl)chromone4H-1-Benzopyran-4-one, 2-[2-(4-methoxyphenyl)ethyl]-CHEBI:9699-Hydroxyselina-4,11-dien-14-oic acid2-[2-(4-Methoxyphenyl)ethyl]chromone4H-1-Benzopyran-4-one, 2-(2-(4-methoxyphenyl)ethyl)-Chromone, 2-[2-(4-methoxyphenyl)ethyl]
Minimized Energy
-2.12
Molecular Weight
280.110
Molecular Volume
218.14
Molecular Weight
280.318
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
-4.68
Admet Ext Hepatotoxic
-2.71112
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
9.80813
Fda Maximum Daily Dose (Fdamdd)
0.523
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1255
Admet Ext Ppb Applicability#Mdpvalue
0.942208
Molecular Fractional Polar Surface Area
0.125
Admet Ext Hepatotoxic Applicability#Md
11.3829
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.017485
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001709
Quantitative Estimate Of Drug Likeness（Qed）
0.733