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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28817
- Core Entity Id
- 35217
- Source Entity Count
- 1
- Preferred Name
- Oxyayanin b
- Name En
- Pubchem Id
- 442621
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O
- Molecular Formula
- C18H16O8
- Molecular Weight
- 360.3180
- Inchikey
- UQBUUCDVKDSHCE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O
- Cas Id
- 548-74-3
- Ob Score
- 1.9489
- Mol Logp
- 2.6026
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6080
- Polar Surface Area
- 114.6800
- Molecular Volume
- 266.5100
- Alogp
- 2.0650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxyayanin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oxyayanin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oxyayanin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxyayanin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxyayanin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,7,4'-trimethylquercetagetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,4'-trimethylquercetagetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,3'-Trihydroxy-3,7,4'-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,3'-Trihydroxy-3,7,4'-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
548-74-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-74-3
Role
alias
Source
TCMBank
Preferred
No
Name
548-74-3
Role
alias
Source
HERB_v2
Preferred
No
Name
C10116
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7855
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7855
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1085428
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1085428
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331884
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331884
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavone, 3',5,6-trihydroxy-3,4',7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Oxyanin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxyanin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyayanin-B
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyayanin-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxyayanin b
Role
alias
Source
TCMBank
Preferred
No
Name
尼日利亚两蕊苏木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NI RI LI YA LIANG RUI SU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nigerian Satinwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,7,4'-trimethylquercetagetin4H-1-Benzopyran-4-one, 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-5,6,3'-Trihydroxy-3,7,4'-trimethoxyflavone5,6-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,7-dimethoxy-chromone5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4-chromenone5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one548-74-3C10116CHEBI:7855CHEMBL1085428DTXSID80331884Flavone, 3',5,6-trihydroxy-3,4',7-trimethoxy-Oxyanin BOxyayanin-B尼日利亚两蕊苏木NI RI LI YA LIANG RUI SU MUNigerian Satinwood
Cross References
Trusted external identifiers retained for this final record.
Cas
548-74-3
Herb
HBIN038474
Npass
NPC300943
Tcmid
16429
Tcmsp
MOL010469
Sym Map
SMIT11518
Pub Chem
442621
Tcmbank
TCMBANKIN029301TCMBANKIN056851
Etcm Ingredient
Oxyayanin B
Itcmdb Generated
ITX-INGREDIENT-6380E6D2A858ITX-INGREDIENT-AEA9E918B02F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.66122
Jx
2.08045
Jy
2.21955
Bic
0.70817
Cic
1.03921
Phi
4.98563
Sic
0.77891
Log D
2.062
Sc 0
26
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
2.065
Chi 0
19.0077
Chi 1
12.4215
Chi 2
11.0092
In Ch I
InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3
Mol Wt
360.318
Pmi X
205.271
Cas Id
548-74-3
Energy
38.4
Sc 3 C
11
Sc 3 P
59
Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O
Zagreb
138
Chi 3 C
1.86299
Chi 3 P
10.2504
Chi V 0
14.1923
Chi V 1
7.43569
Chi V 2
5.32936
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
3.8058
Mol Log P
2.602600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.429
Chi 3 Ch
0
Dipole X
-1.07341
Dipole Y
2.56602
Dipole Z
0.00157
Iac Mean
1.50996
In Ch Ikey
UQBUUCDVKDSHCE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.9489109691.9489111.949
Suppress
0
Tcm Name
尼日利亚两蕊苏木
Chi V 3 C
0.65205
Chi V 3 P
3.9197
Es Sum D O
12.75
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
5
Hbd Count
3
Iac Total
63.4187
Jurs Rasa
0.62016
Jurs Rncg
0.12805
Jurs Rncs
6.11953
Jurs Rpcg
0.15991
Jurs Rpcs
1.12011
Jurs Rpsa
0.37983
Jurs Sasa
538.613
Jurs Tasa
334.031
Jurs Tpsa
204.582
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
100.053
Shadow Xz
45.4511
Shadow Yz
31.8061
Shadow Nu
4.72411
Tcm Name2
NI RI LI YA LIANG RUI SU MU
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/6542.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.78148
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
30.046
Es Sum Ss O
20.832
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3637
Kappa 2 Am
7.05882
Kappa 3 Am
2.99062
Num Hdonors
3
Num Chains
8
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
5.701
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.131
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.841
Es Sum S Ch3
3.974
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
24.6266
Jurs Dpsa 3
86.855
Jurs Fnsa 1
0.47713
Jurs Fnsa 2
-1.33455
Jurs Fnsa 3
-0.12983
Jurs Fpsa 1
0.52286
Jurs Fpsa 2
0.7309
Jurs Fpsa 3
0.03143
Jurs Pnsa 1
256.993
Jurs Pnsa 2
-718.804
Jurs Pnsa 3
-69.9239
Jurs Ppsa 1
281.62
Jurs Ppsa 3
16.9311
Jurs Wnsa 1
138.42
Jurs Wnsa 2
-387.157
Jurs Wnsa 3
-37.6619
Jurs Wpsa 1
151.684
Jurs Wpsa 3
9.11931
Num Pi Bonds
0
Tcm Name En
Nigerian Satinwood
Admet Psa 2 D
115.467
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
3
Es Count Ss O
4
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
8
Num H Donors
3
Admet Alog P98
2.065
Admet Ext Ppb
-0.875503
Drug Likeness
0.608
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
8
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.58332
Shadow Xyfrac
0.54469
Shadow Xzfrac
0.83127
Shadow Yzfrac
0.818
Strain Energy
35.18
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
360.085
Molecular Sasa
539.716
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0716
Shadow Ylength
11.4291
Shadow Zlength
3.40204
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O
Molecular Savol
478.338
Molecule Weight
360.34
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.82679
Admet Solubility
-3.368
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O
Herb Alias Names
Oxyanin B548-74-3Oxyayanin-BCHEBI:78555,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one5,6,3'-Trihydroxy-3,7,4'-trimethoxyflavone3,7,4'-trimethylquercetagetinCHEMBL1085428DTXSID80331884
Minimized Energy
3.22
Molecular Weight
360.080
Molecular Volume
266.51
Molecular Weight
360.31
Num Macro Chains
0
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
174.118
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.371
Admet Ext Hepatotoxic
0.074659
Admet Unknown Alog P98
0
Molecular Surface Area
352.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
114.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.322
Admet Ext Ppb Applicability#Md
11.0478
Fda Maximum Daily Dose (Fdamdd)
0.150
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3211
Admet Ext Ppb Applicability#Mdpvalue
0.461881
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
9.27204
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011978
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.326005
Quantitative Estimate Of Drug Likeness（Qed）
0.608