ITCMDBv1
IngredientID 6981

5-hydroxy-6-methoxy-2-(2-phenylethyl)chromone

C18H16O4

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6981
Core Entity Id
10941
Source Entity Count
1
Preferred Name
5-hydroxy-6-methoxy-2-(2-phenylethyl)chromone
Name En
Pubchem Id
10935326
Smiles Canonical
COc1ccc2oc(CCc3ccccc3)cc(=O)c2c1O
Molecular Formula
C18H16O4
Molecular Weight
296.3220
Inchikey
NMNAEIGLYNWQDD-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O4/c1-21-16-10-9-15-17(18(16)20)14(19)11-13(22-15)8-7-12-5-3-2-4-6-12/h2-6,9-11,20H,7-8H2,1H3
Isomeric Smiles
COC1=C(C2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3)O
Cas Id
Ob Score
Mol Logp
3.2924
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.8020
Polar Surface Area
55.7600
Molecular Volume
226.7200
Alogp
3.6550

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
5-hydroxy-6-methoxy-2-(2-phenylethyl)chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-hydroxy-6-methoxy-2-(2-phenylethyl)chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxy-6-methoxy-2-(2-phenylethyl)chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxy-6-methoxy-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
CHEMBL4589496
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4589496
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16983579
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16983579
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

Aliases

Additional names normalized into the restored final schema.

沉香Aquilaria sinensisCHEN XIANGCHEMBL4589496SCHEMBL169835795.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011629
Npass
NPC280248
Tcmid
10438
Pub Chem
10935326
Tcmbank
TCMBANKIN041054
Etcm Ingredient
5-hydroxy-6-methoxy-2-(2-phenylethyl)chromone
Itcmdb Generated
ITX-INGREDIENT-70EBC4D95142

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.69784
Jx
1.73681
Jy
1.81019
Bic
0.73956
Cic
0.76158
Phi
4.15423
Sic
0.82921
Log D
3.654
Sc 0
22
Sc 1
24
Sc 2
33
Alog P
3.655
Chi 0
15.5267
Chi 1
10.6859
Chi 2
9.33832
In Ch I
InChI=1S/C18H16O4/c1-21-16-10-9-15-17(18(16)20)14(19)11-13(22-15)8-7-12-5-3-2-4-6-12/h2-6,9-11,20H,7-8H2,1H3
Mol Wt
296.3219999999999
Pmi X
88.9421
Energy
31.26
Sc 3 C
7
Sc 3 P
44
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(OC([H])([H])[H])c3O[H])=O
Zagreb
114
37 Flag
37
Chi 3 C
1.28084
Chi 3 P
8.03382
Chi V 0
12.205
Chi V 1
7.05417
Chi V 2
5.05212
C Count
18
Kappa 1
16.8438
Kappa 2
7.71349
Kappa 3
3.92561
Mol Log P
3.292400000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
84.559
Chi 3 Ch
0
Dipole X
-2.44908
Dipole Y
4.66541
Dipole Z
-0.00128
Iac Mean
1.37796
In Ch Ikey
NMNAEIGLYNWQDD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
沉香
Admet Bbb
0.09
Chi V 3 C
0.49636
Chi V 3 P
3.60502
Es Sum D O
12.224
Es Sum T N
0
E Adj Equ
295.827
E Adj Mag
398.93
Hba Count
3
Hbd Count
1
Iac Total
52.3626
Jurs Rasa
0.79967
Jurs Rncg
0.20593
Jurs Rncs
7.14912
Jurs Rpcg
0.27042
Jurs Rpcs
1.89409
Jurs Rpsa
0.20032
Jurs Sasa
487.782
Jurs Tasa
390.065
Jurs Tpsa
97.7173
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
85.9939
Shadow Xz
47.1032
Shadow Yz
22.2985
Shadow Nu
4.84909
Tcm Name2
Aquilaria sinensis
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria sinensis/Structure/5-hydroxy-6-methoxy-2-(2-phenylethyl)chromone.mol2
Reference
4339
Chi V 3 Ch
0
Dipole Mag
5.26915
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
10.044
Es Sum Ss O
10.742
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6583
Kappa 2 Am
6.2349
Kappa 3 Am
3.02006
Num Hdonors
1
Num Chains
4
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
13.232
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.791
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.434
Es Sum Dss C
0.339
Es Sum S Ch3
1.441
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-226.934
Jurs Dpsa 3
51.2161
Jurs Fnsa 1
0.73261
Jurs Fnsa 2
-1.27186
Jurs Fnsa 3
-0.08973
Jurs Fpsa 1
0.26738
Jurs Fpsa 2
0.19085
Jurs Fpsa 3
0.01527
Jurs Pnsa 1
357.358
Jurs Pnsa 2
-620.39
Jurs Pnsa 3
-43.7673
Jurs Ppsa 1
130.424
Jurs Ppsa 3
7.44875
Jurs Wnsa 1
174.313
Jurs Wnsa 2
-302.615
Jurs Wnsa 3
-21.3489
Jurs Wpsa 1
63.6186
Jurs Wpsa 3
3.63336
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
55.976
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.416
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
4
Num H Donors
1
Admet Alog P98
3.655
Admet Ext Ppb
3.42586
Drug Likeness
0.802
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.27984
Shadow Xyfrac
0.62908
Shadow Xzfrac
0.83935
Shadow Yzfrac
0.791
Strain Energy
33.64
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
296.105
Molecular Sasa
499.886
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4961
Shadow Ylength
8.28656
Shadow Zlength
3.40189
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3)O
Molecular Savol
442.339
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.688302
Admet Solubility
-4.288
Canonical Smiles
COC1=C(C2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3)O
Herb Alias Names
CHEMBL4589496SCHEMBL16983579
Minimized Energy
-2.38
Molecular Weight
296.100
Molecular Volume
226.72
Molecular Weight
296.317
Num Macro Chains
0
Molecular Formula
C18H16O4
Molecular Formula
C18H16O4
Molecular Formula
C18H16O4
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.075
Admet Ext Hepatotoxic
-4.50971
Admet Unknown Alog P98
0
Molecular Surface Area
294.51
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
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
11.6447
Fda Maximum Daily Dose (Fdamdd)
0.155
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.1875
Admet Ext Ppb Applicability#Mdpvalue
0.193621
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
12.5384
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.6e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.802