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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28282
- Core Entity Id
- 34621
- Source Entity Count
- 1
- Preferred Name
- Odoratin
- Name En
- Pubchem Id
- 13965473
- Smiles Canonical
- C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@H](O)[C@H](O)[C@@]3(C)CC[C@H]12
- Molecular Formula
- C17H14O6
- Molecular Weight
- 314.2930
- Inchikey
- BYNYZQQDQIQLSO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)11-8-23-15-7-13(19)16(22-2)6-10(15)17(11)20/h3-8,18-19H,1-2H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O)O
- Cas Id
- 41929-26-4
- Ob Score
- 7.8276
- Mol Logp
- 2.8884
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7720
- Polar Surface Area
- 66.7600
- Molecular Volume
- 239.0700
- Alogp
- 1.9480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Odoratin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Odoratin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Odoratin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Odoratin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
odoratin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白莱氏菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI LAI SHI JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BaiIai's Chrysanthemum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3',7-dihydroxy-4',6-dimethoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',7-dihydroxy-4',6-dimethoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
53948-00-8
Role
alias
Source
HERB_v2
Preferred
No
Name
53948-00-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50441625
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50441625
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229865
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229865
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469824
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL469824
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050113
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050113
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385697-01!7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385697-01!7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1248967
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1248967
Role
alias
Source
HERB_v2
Preferred
No
Name
MCULE-3526258136
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC14759160
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白莱氏菊BAI LAI SHI JUBaiIai's Chrysanthemum3',7-dihydroxy-4',6-dimethoxyisoflavone53948-00-87-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-oneBDBM50441625CHEBI:229865CHEMBL469824LMPK12050113NCGC00385697-01!7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-oneSCHEMBL1248967MCULE-3526258136ZINC14759160
Cross References
Trusted external identifiers retained for this final record.
Cas
41929-26-4
Herb
HBIN037827
Npass
NPC181209
Tcmid
238775834
Tcmsp
MOL000495MOL005016
Sym Map
SMIT00403
Tcm Id
21432045523465
Pub Chem
13965473
Tcmbank
TCMBANKIN056823TCMBANKIN061499
Etcm Ingredient
odoratin
Itcmdb Generated
ITX-INGREDIENT-AE4C1371CFB7ITX-INGREDIENT-FCF7F69737FC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68418
Jx
1.84607
Jy
1.90556
Bic
0.80353
Cic
0.63774
Phi
3.31014
Sic
0.85243
Log D
1.948
Sc 0
20
Sc 1
22
Sc 2
35
Type
Other ingredients
Alog P
1.948
Chi 0
14.6543
Chi 1
9.34206
Chi 2
9.36166
In Ch I
InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)11-8-23-15-7-13(19)16(22-2)6-10(15)17(11)20/h3-8,18-19H,1-2H3
Mol Wt
314.293
Pmi X
95.0465
Cas Id
41929-26-4
Energy
67.47
Sc 3 C
12
Sc 3 P
50
Smiles
[C@]1([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C(=O)O2)[C@@]2([H])C([H])([H])[C@@]3([H])C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]1([H])O[H]
Zagreb
114
Chi 3 C
2.17959
Chi 3 P
8.59725
Chi V 0
12.2106
Chi V 1
7.60207
Chi V 2
7.18735
Kappa 1
14.9174
Kappa 2
5.0253
Kappa 3
2.2032
Mol Log P
2.888400000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.896
Chi 3 Ch
0
Dipole X
-3.59808
Dipole Y
6.55745
Dipole Z
-1.73215
Iac Mean
1.32217
In Ch Ikey
BYNYZQQDQIQLSO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
7.8276428147.828
Suppress
0
Tcm Name
白莱氏菊
Admet Bbb
-0.626
Chi V 3 C
1.58406
Chi V 3 P
6.08457
Es Sum D O
11.703
Es Sum T N
0
E Adj Equ
288.576
E Adj Mag
429.05
Hba Count
2
Hbd Count
2
Iac Total
58.1759
Jurs Rasa
0.64092
Jurs Rncg
0.22234
Jurs Rncs
7.7664
Jurs Rpcg
0.50718
Jurs Rpcs
3.06243
Jurs Rpsa
0.35907
Jurs Sasa
426.209
Jurs Tasa
273.166
Jurs Tpsa
153.043
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
67.6596
Shadow Xz
51.6032
Shadow Yz
34.2237
Shadow Nu
2.14371
Tcm Name2
BAI LAI SHI JU
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/6453.mol2
Reference
5661
Chi V 3 Ch
0
Dipole Mag
7.67767
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
20.413
Es Sum Ss O
5.455
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.2367
Kappa 2 Am
4.65016
Kappa 3 Am
2.00444
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
1
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.872
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.321
Es Sum S Ch3
4.222
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-315.59
Jurs Dpsa 3
66.7684
Jurs Fnsa 1
0.87022
Jurs Fnsa 2
-1.52792
Jurs Fnsa 3
-0.14513
Jurs Fpsa 1
0.12977
Jurs Fpsa 2
0.07384
Jurs Fpsa 3
0.01152
Jurs Pnsa 1
370.899
Jurs Pnsa 2
-651.21
Jurs Pnsa 3
-61.8546
Jurs Ppsa 1
55.3095
Jurs Ppsa 3
4.91379
Jurs Wnsa 1
158.081
Jurs Wnsa 2
-277.552
Jurs Wnsa 3
-26.363
Jurs Wpsa 1
23.5734
Jurs Wpsa 3
2.0943
Num Pi Bonds
0
Tcm Name En
BaiIai's Chrysanthemum
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.051
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.69
Es Sum Sss Nh
0
Es Sum Ssss C
-0.269
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.948
Admet Ext Ppb
-0.421063
Drug Likeness
0.772
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
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
6
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.50917
Shadow Xyfrac
0.64341
Shadow Xzfrac
0.70952
Shadow Yzfrac
0.69767
Strain Energy
14.63
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
280.167
Molecular Sasa
444.994
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4864
Shadow Ylength
8.42176
Shadow Zlength
5.82467
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O)O
Molecular Savol
382.23
Molecule Weight
344.39
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.70292
Admet Solubility
-2.935
Canonical Smiles
COC1=C(C=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O)O
Herb Alias Names
53948-00-87-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-oneCHEMBL469824SCHEMBL1248967CHEBI:229865BDBM50441625LMPK120501133',7-dihydroxy-4',6-dimethoxyisoflavoneNCGC00385697-01!7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one
Minimized Energy
52.84
Molecular Weight
344.130
Molecular Volume
239.07
Molecular Weight
280.359
Molecule Formula
C16H24O4
Num Macro Chains
0
Molecular Formula
C19H20O6
Molecular Formula
C16H24O4
Molecular Formula
C17H14O6
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.593
Admet Ext Hepatotoxic
-5.28573
Admet Unknown Alog P98
0
Molecular Surface Area
286.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.27
Admet Ext Ppb Applicability#Md
10.4809
Fda Maximum Daily Dose (Fdamdd)
0.300
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.70126
Admet Ext Ppb Applicability#Mdpvalue
0.743769
Molecular Fractional Polar Surface Area
0.233
Admet Ext Hepatotoxic Applicability#Md
8.22624
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.506582
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.81632
Quantitative Estimate Of Drug Likeness（Qed）
0.613