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Herb: 3Ingredient: 1Target: 15Links: 18
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5089
- Core Entity Id
- 8847
- Source Entity Count
- 1
- Preferred Name
- 3'-o-methylviolanone
- Name En
- 3'-O-Methylviolanone
- Pubchem Id
- 5319813
- Smiles Canonical
- COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)OC
- Molecular Formula
- C18H18O6
- Molecular Weight
- 330.3360
- Inchikey
- IFIRIIBDWLSFFH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H18O6/c1-21-14-7-6-11(17(22-2)18(14)23-3)13-9-24-15-8-10(19)4-5-12(15)16(13)20/h4-8,13,19H,9H2,1-3H3
- Isomeric Smiles
- COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7769
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.9290
- Polar Surface Area
- 74.2200
- Molecular Volume
- 262.3900
- Alogp
- 2.6910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-O-Methylviolanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3'-O-Methylviolanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-o-methylviolanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-o-methylviolanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-o-methylviolanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-O-Methylviolanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
降真香(降香)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
3-O-Methylviolanone
Role
alias
Source
TCMBank
Preferred
No
Name
3-O-Methylviolanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
56973-42-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
56973-42-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-2',3',4'-trimethoxyisoflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-2',3',4'-trimethoxyisoflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1086619
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1086619
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8459
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8459
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050469
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050469
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-7-Hydroxy-3-(2,3,4-Trimethoxyphenyl)Chroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S)-7-hydroxy-3-(2,3,4-trimethoxyphenyl)chroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s)-7-hydroxy-3-(2,3,4-trimethoxyphenyl)chroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3S)-7-hydroxy-3-(2,3,4-trimethoxyphenyl)-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(3s)-7-hydroxy-3-(2,3,4-trimethoxyphenyl)chroman-4one
Role
alias
Source
HERB_v2
Preferred
No
Name
3a(2)-O-Methylviolanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-3-(2,3,4-trimethoxyphenyl)-, (3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734726
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401315264
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-O-Methylviolanone降真香(降香)56973-42-37-Hydroxy-2',3',4'-trimethoxyisoflavanone7-hydroxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-oneCHEMBL1086619FS-8459LMPK12050469(3S)-7-Hydroxy-3-(2,3,4-Trimethoxyphenyl)Chroman-4-One(3S)-7-hydroxy-3-(2,3,4-trimethoxyphenyl)-4-chromanone(3s)-7-hydroxy-3-(2,3,4-trimethoxyphenyl)chroman-4one3a(2)-O-Methylviolanone4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-3-(2,3,4-trimethoxyphenyl)-, (3S)-AKOS040734726DTXSID401315264
Cross References
Trusted external identifiers retained for this final record.
Cas
56973-42-3
Herb
HBIN009369HBIN009370HBIN009695
Npass
NPC255807NPC172090
Tcmid
1480332318
Tcmsp
MOL002962
Sym Map
SMIT16748SMIT21236SMIT05109
Tcm Id
209498006
Pub Chem
531981310019512
Tcmbank
TCMBANKIN019679TCMBANKIN024130TCMBANKIN052668TCMBANKIN002972
Etcm Ingredient
3'-O-Methylviolanone(3S)-7-hydroxy-3-(2,3,4-trimethoxyphenyl)chroman-4-one
Itcmdb Generated
ITX-INGREDIENT-97282E021AD2ITX-INGREDIENT-A11EB2265521ITX-INGREDIENT-A404C9F1D6C8ITX-INGREDIENT-CD1997999452
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68872
Jx
1.98036
Jy
2.09693
Bic
0.73125
Cic
0.89624
Phi
4.74872
Sic
0.80452
Log D
2.674
Sc 0
24
Sc 1
26
Sc 2
37
Type
Other ingredients
Alog P
2.691
Chi 0
17.2672
Chi 1
11.6001
Chi 2
9.99621
In Ch I
InChI=1S/C18H18O6/c1-21-14-7-6-11(17(22-2)18(14)23-3)13-9-24-15-8-10(19)4-5-12(15)16(13)20/h4-8,13,19H,9H2,1-3H3
Mol Wt
330.336
Pmi X
113.59
Energy
61.94
Sc 3 C
9
Sc 3 P
53
Smiles
COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)OCc1(O[H])c([H])c(OC([H])([H])[C@]([H])(c2c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])C3=O)c3c([H])c1[H]
Zagreb
126
Chi 3 C
1.49487
Chi 3 P
9.1182
Chi V 0
13.6597
Chi V 1
7.39196
Chi V 2
5.33185
Kappa 1
18.7811
Kappa 2
8.13148
Kappa 3
3.61836
Mol Log P
2.776900000000001
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
86.817
Chi 3 Ch
0
Dipole X
-3.27159
Dipole Y
-1.80391
Dipole Z
0.11307
Iac Mean
1.44881
In Ch Ikey
IFIRIIBDWLSFFH-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
降真香(降香)
Admet Bbb
-0.491
Chi V 3 C
0.61093
Chi V 3 P
4.06269
Es Sum D O
12.861
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
5
Hbd Count
1
Iac Total
60.8503
Jurs Rasa
0.7768
Jurs Rncg
0.1643
Jurs Rncs
8.52042
Jurs Rpcg
0.1733
Jurs Rpcs
1.00459
Jurs Rpsa
0.22319
Jurs Sasa
502.14
Jurs Tasa
390.065
Jurs Tpsa
112.075
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
92.31
Shadow Xz
48.4943
Shadow Yz
26.8752
Shadow Nu
3.90123
Tcm Name2
JIANG ZHEN XIANG
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/5902.mol2
Reference
716
Chi V 3 Ch
0
Dipole Mag
3.73766
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
9.523
Es Sum Ss O
21.771
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7568
Kappa 2 Am
6.80137
Kappa 3 Am
2.89219
Num Hdonors
1
Num Chains
6
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
7.975
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.939
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.096
Es Sum S Ch3
4.566
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
18.1077
Jurs Dpsa 3
57.0406
Jurs Fnsa 1
0.48196
Jurs Fnsa 2
-1.05847
Jurs Fnsa 3
-0.08415
Jurs Fpsa 1
0.51803
Jurs Fpsa 2
0.52277
Jurs Fpsa 3
0.02945
Jurs Pnsa 1
242.016
Jurs Pnsa 2
-531.499
Jurs Pnsa 3
-42.2503
Jurs Ppsa 1
260.124
Jurs Ppsa 3
14.7903
Jurs Wnsa 1
121.526
Jurs Wnsa 2
-266.887
Jurs Wnsa 3
-21.2156
Jurs Wpsa 1
130.618
Jurs Wpsa 3
7.42678
Num Pi Bonds
0
Tcm Name En
Odorate Rosewood;Dalbergia
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Admet Psa 2 D
73.836
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.153
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.531
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.691
Admet Ext Ppb
-1.94521
Drug Likeness
0.929
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
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
6
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.67151
Shadow Xyfrac
0.66055
Shadow Xzfrac
0.75714
Shadow Yzfrac
0.75026
Strain Energy
45.79
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
330.11
Molecular Sasa
527.002
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8073
Shadow Ylength
8.8406
Shadow Zlength
4.05187
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)OC
Molecular Savol
464.254
Molecule Weight
330.36
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.432538
Admet Solubility
-3.837
Canonical Smiles
COC1=C(C(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC)OC
Herb Alias Names
7-Hydroxy-2',3',4'-trimethoxyisoflavanone56973-42-3CHEMBL10866197-hydroxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-oneLMPK12050469FS-8459
Minimized Energy
16.15
Molecular Weight
330.110
Molecular Volume
262.39
Molecular Weight
330.3 g/mol330.332
Num Macro Chains
0
Molecular Formula
C18H18O6
Molecular Formula
C18H18O6
Molecular Formula
C18H18O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
103.115
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.317
Admet Ext Hepatotoxic
-1.8304
Admet Unknown Alog P98
0
Molecular Surface Area
334.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
74.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.195
Admet Ext Ppb Applicability#Md
11.7769
Fda Maximum Daily Dose (Fdamdd)
0.366
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2141
Admet Ext Ppb Applicability#Mdpvalue
0.151011
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
9.78532
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000015
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.139548
Quantitative Estimate Of Drug Likeness（Qed）
0.929