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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13960
- Core Entity Id
- 18685
- Source Entity Count
- 1
- Preferred Name
- Centaureidin
- Name En
- Pubchem Id
- 5315773
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O
- Molecular Formula
- C18H16O8
- Molecular Weight
- 360.3180
- Inchikey
- BZXULYMZYPRZOG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.6026
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6500
- Polar Surface Area
- 114.6800
- Molecular Volume
- 282.9700
- Alogp
- 2.0650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Centaureidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Centaureidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Centaureidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
centaureidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17313-52-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
17313-52-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69356
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69356
Role
alias
Source
HERB_v2
Preferred
No
Name
Desmethoxycentaureidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desmethoxycentaureidine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-106969
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-106969
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-548R7290J9
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-548R7290J9
Role
alias
Source
itcmdb_public
Preferred
No
Name
依瓦菊;小叶菊蒿;除虫菊;欧洲桤木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI WA JU;XIAO YE JU HAO;CHU CHONG JU;OU ZHOU QI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sumpweed;Small-leaf Tansy*;Dalmatian Pyrethrum;European Alder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17313-52-94H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavone5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-oneCHEBI:69356DesmethoxycentaureidineNSC-106969UNII-548R7290J9依瓦菊;小叶菊蒿;除虫菊;欧洲桤木YI WA JU;XIAO YE JU HAO;CHU CHONG JU;OU ZHOU QI MUSumpweed;Small-leaf Tansy*;Dalmatian Pyrethrum;European Alder
Cross References
Trusted external identifiers retained for this final record.
Hit
C1224
Herb
HBIN020080
Npass
NPC9609
Tcmid
3388
Tcm Id
210612454824549245505823
Pub Chem
5315773
Tcmbank
TCMBANKIN002588TCMBANKIN050897
Etcm Ingredient
Centaureidin
Itcmdb Generated
ITX-INGREDIENT-DEC6DE9B0B11ITX-INGREDIENT-E771B9AE5222
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76718
Jx
2.07764
Jy
2.21654
Bic
0.72867
Cic
0.93325
Phi
4.98563
Sic
0.80145
Log D
2.05
Sc 0
26
Sc 1
28
Sc 2
41
Alog P
2.065
Chi 0
19.0077
Chi 1
12.4215
Chi 2
11.0312
In Ch I
InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3
Mol Wt
360.318
Pmi X
167.995
Energy
63.85
Sc 3 C
11
Sc 3 P
59
Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O
Zagreb
138
Chi 3 C
1.87566
Chi 3 P
10.0998
Chi V 0
14.1923
Chi V 1
7.43569
Chi V 2
5.33087
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
3.8058
Mol Log P
2.6026
Sc 3 Ch
0
Alog P Mr
91.429
Chi 3 Ch
0
Dipole X
2.3004
Dipole Y
0.79074
Dipole Z
-0.16591
Iac Mean
1.50996
In Ch Ikey
BZXULYMZYPRZOG-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
依瓦菊;小叶菊蒿;除虫菊;欧洲桤木
Chi V 3 C
0.6528
Chi V 3 P
3.89955
Es Sum D O
12.792
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
0.62595
Jurs Rncg
0.12807
Jurs Rncs
5.48928
Jurs Rpcg
0.15996
Jurs Rpcs
1.15904
Jurs Rpsa
0.37404
Jurs Sasa
534.408
Jurs Tasa
334.514
Jurs Tpsa
199.895
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
100.021
Shadow Xz
49.7084
Shadow Yz
27.9153
Shadow Nu
4.50729
Tcm Name2
YI WA JU;XIAO YE JU HAO;CHU CHONG JU;OU ZHOU QI MU
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/1288.mol2
Reference
661, 4918
Chi V 3 Ch
0
Dipole Mag
2.43816
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
30.166
Es Sum Ss O
20.737
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
5.557
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.037
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.813
Es Sum S Ch3
3.928
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
35.1104
Jurs Dpsa 3
84.838
Jurs Fnsa 1
0.46715
Jurs Fnsa 2
-1.3064
Jurs Fnsa 3
-0.12737
Jurs Fpsa 1
0.53284
Jurs Fpsa 2
0.74467
Jurs Fpsa 3
0.03138
Jurs Pnsa 1
249.649
Jurs Pnsa 2
-698.147
Jurs Pnsa 3
-68.0636
Jurs Ppsa 1
284.759
Jurs Ppsa 3
16.7745
Jurs Wnsa 1
133.414
Jurs Wnsa 2
-373.096
Jurs Wnsa 3
-36.3738
Jurs Wpsa 1
152.178
Jurs Wpsa 3
8.9644
Num Pi Bonds
0
Tcm Name En
Sumpweed;Small-leaf Tansy*;Dalmatian Pyrethrum;European Alder
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
-2.04641
Drug Likeness
0.65
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
3.6567
Shadow Xyfrac
0.6233
Shadow Xzfrac
0.81864
Shadow Yzfrac
0.7841
Strain Energy
36.73
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
16.5434
Shadow Ylength
9.69973
Shadow Zlength
3.67036
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O
Molecular Savol
478.338
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.82679
Admet Solubility
-3.36
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O
Herb Alias Names
17313-52-9Desmethoxycentaureidine5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavoneNSC-1069695,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-oneCHEBI:69356UNII-548R7290J95,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-
Minimized Energy
27.12
Molecular Weight
360.080
Molecular Volume
282.97
Molecular Weight
360.3 g/mol
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
-2.351
Admet Ext Hepatotoxic
-0.031098
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)
0.120
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）
0.650