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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28510
- Core Entity Id
- 34875
- Source Entity Count
- 1
- Preferred Name
- O-methyldalbergin
- Name En
- Pubchem Id
- 1235191
- Smiles Canonical
- COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)OC
- Molecular Formula
- C17H14O4
- Molecular Weight
- 282.2950
- Inchikey
- BUZZVHCRHOIKOC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O4/c1-19-15-8-13-12(11-6-4-3-5-7-11)9-17(18)21-14(13)10-16(15)20-2/h3-10H,1-2H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.4772
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6900
- Polar Surface Area
- 44.7600
- Molecular Volume
- 216.0800
- Alogp
- 3.3450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O-Methyldalbergin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
O-Methyldalbergin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
O-methyldalbergin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O-methyldalbergin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
o-methyldalbergin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1857-05-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1857-05-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-4-phenylcoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-4-phenylcoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-4-phenyl-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxy-4-phenyl-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-4-phenylchromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-4-phenylchromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:193257
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:193257
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3289675
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3289675
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7298
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7298
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12100006
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12100006
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD03084944
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD03084944
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyldalbergin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyldalbergin
Role
alias
Source
HERB_v2
Preferred
No
Name
降真香(降香)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG ZHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Odorate Rosewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1857-05-26,7-Dimethoxy-4-phenylcoumarin6,7-dimethoxy-4-phenyl-2H-chromen-2-one6,7-dimethoxy-4-phenylchromen-2-oneCHEBI:193257CHEMBL3289675FS-7298LMPK12100006MFCD03084944Methyldalbergin降真香(降香)JIANG ZHEN XIANGOdorate Rosewood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038108
Npass
NPC234865
Tcmid
14273
Sym Map
SMIT16581
Pub Chem
1235191
Tcmbank
TCMBANKIN006986TCMBANKIN051397
Etcm Ingredient
O-Methyldalbergin
Itcmdb Generated
ITX-INGREDIENT-E2041B9163B2ITX-INGREDIENT-2F86B6F1D1C6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.55851
Jx
2.11819
Jy
2.21424
Bic
0.71828
Cic
0.83379
Phi
3.66309
Sic
0.81016
Log D
3.345
Sc 0
21
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
3.345
Chi 0
14.8196
Chi 1
10.2239
Chi 2
8.87051
In Ch I
InChI=1S/C17H14O4/c1-19-15-8-13-12(11-6-4-3-5-7-11)9-17(18)21-14(13)10-16(15)20-2/h3-10H,1-2H3
Mol Wt
282.295
Pmi X
180.46
Energy
42.23
Sc 3 C
7
Sc 3 P
44
Smiles
COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)OC
Zagreb
110
Chi 3 C
1.2275
Chi 3 P
7.68625
Chi V 0
11.7518
Chi V 1
6.47985
Chi V 2
4.54848
Kappa 1
15.879
Kappa 2
7.05078
Kappa 3
3.3471
Mol Log P
3.477200000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.927
Chi 3 Ch
0
Dipole X
3.62564
Dipole Y
2.98637
Dipole Z
-0.00021
Iac Mean
1.39243
In Ch Ikey
BUZZVHCRHOIKOC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
降真香(降香)
Admet Bbb
0.182
Chi V 3 C
0.45256
Chi V 3 P
3.33345
Es Sum D O
11.792
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
4
Hbd Count
0
Iac Total
48.7351
Jurs Rasa
0.76394
Jurs Rncg
0.22203
Jurs Rncs
2.33147
Jurs Rpcg
0.40235
Jurs Rpcs
3.9843
Jurs Rpsa
0.23605
Jurs Sasa
463.17
Jurs Tasa
353.836
Jurs Tpsa
109.334
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
81.9932
Shadow Xz
37.6957
Shadow Yz
28.5615
Shadow Nu
3.91619
Tcm Name2
JIANG ZHEN XIANG
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5586.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.6972
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
15.837
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7011
Kappa 2 Am
5.61449
Kappa 3 Am
2.51923
Num Hdonors
0
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
13.171
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.342
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.489
Es Sum Dss C
0.413
Es Sum S Ch3
3.118
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-70.9315
Jurs Dpsa 3
48.6288
Jurs Fnsa 1
0.57657
Jurs Fnsa 2
-0.89978
Jurs Fnsa 3
-0.08177
Jurs Fpsa 1
0.42342
Jurs Fpsa 2
0.30632
Jurs Fpsa 3
0.02322
Jurs Pnsa 1
267.051
Jurs Pnsa 2
-416.748
Jurs Pnsa 3
-37.8711
Jurs Ppsa 1
196.119
Jurs Ppsa 3
10.7578
Jurs Wnsa 1
123.69
Jurs Wnsa 2
-193.025
Jurs Wnsa 3
-17.5407
Jurs Wpsa 1
90.8366
Jurs Wpsa 3
4.98267
Num Pi Bonds
0
Tcm Name En
Odorate Rosewood
Admet Psa 2 D
44.091
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
0
Admet Alog P98
3.345
Admet Ext Ppb
4.62704
Drug Likeness
0.69
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
2
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
14
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
2.82455
Shadow Xyfrac
0.59166
Shadow Xzfrac
0.8325
Shadow Yzfrac
0.80712
Strain Energy
37.45
Es Count Ss Ch2
0
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
282.089
Molecular Sasa
476.877
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3163
Shadow Ylength
10.4068
Shadow Zlength
3.40032
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)OC
Molecular Savol
423.002
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.525174
Admet Solubility
-4.588
Canonical Smiles
COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)OC
Herb Alias Names
6,7-Dimethoxy-4-phenylcoumarinMethyldalbergin1857-05-26,7-dimethoxy-4-phenylchromen-2-one6,7-dimethoxy-4-phenyl-2H-chromen-2-oneCHEMBL3289675CHEBI:193257LMPK12100006MFCD03084944FS-7298
Minimized Energy
4.78
Molecular Weight
282.090
Molecular Volume
216.08
Molecular Weight
282.291
Num Macro Chains
0
Molecular Formula
C17H14O4
Molecular Formula
C17H14O4
Molecular Formula
C17H14O4
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.132
Admet Ext Hepatotoxic
-1.00139
Admet Unknown Alog P98
0
Molecular Surface Area
283.34
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
4
Molecular Polar Surface Area
44.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.129
Admet Ext Ppb Applicability#Md
10.5614
Fda Maximum Daily Dose (Fdamdd)
0.408
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.287
Admet Ext Ppb Applicability#Mdpvalue
0.70783
Molecular Fractional Polar Surface Area
0.157
Admet Ext Hepatotoxic Applicability#Md
9.59994
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001571
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.195823
Quantitative Estimate Of Drug Likeness（Qed）
0.690