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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7705
- Core Entity Id
- 11743
- Source Entity Count
- 1
- Preferred Name
- Carthamidin
- Name En
- Pubchem Id
- 188308
- Smiles Canonical
- C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O
- Molecular Formula
- C15H12O6
- Molecular Weight
- 288.2550
- Inchikey
- NPLTVGMLNDMOQE-NSHDSACASA-N
- Inchi
- InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2/t11-/m0/s1
- Isomeric Smiles
- C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O
- Cas Id
- 479-54-9
- Ob Score
- 33.2290
- Mol Logp
- 2.2155
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5990
- Polar Surface Area
- 107.2200
- Molecular Volume
- 213.6800
- Alogp
- 2.1310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Hydroxynaringenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Hydroxynaringenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-Hydroxynaringenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-hydroxynaringenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-hydroxynaringenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carthamidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carthamidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Carthamidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Carthamidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Carthamidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
红花;半枝莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HUA;BAN ZHI LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Safflower ;Barbed Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,7,8-TETRAHYDROXYFLAVANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,7,8-TETRAHYDROXYFLAVANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-54-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-54-9
Role
alias
Source
HERB_v2
Preferred
No
Name
479-54-9
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxynaringenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxynaringenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ambotz529-53-3
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80809
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80809
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carthamidin
Role
alias
Source
TCMBank
Preferred
No
Name
Carthamidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carthamidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavanone, 4',5,6,7-tetrahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavanone, 4',5,6,7-tetrahydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavanone, 4',5,6,7-tetrahydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12140618
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL476289
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-Hydroxynaringenin红花;半枝莲HONG HUA;BAN ZHI LIANSafflower ;Barbed Skullcap(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-chromanone(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one4',5,7,8-TETRAHYDROXYFLAVANONE479-54-94H-1-Benzopyran-4-one, 2,3-dihydro-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-, (2S)-4H-1-Benzopyran-4-one, 2,3-dihydro-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-, (S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-oneAmbotz529-53-3CHEBI:80809Flavanone, 4',5,6,7-tetrahydroxy-LMPK12140618SCHEMBL476289
Cross References
Trusted external identifiers retained for this final record.
Cas
479-54-9
Herb
HBIN012462HBIN019775
Npass
NPC54383NPC88072
Tcmid
3223
Tcmsp
MOL002719MOL002910
Sym Map
SMIT01325SMIT04910SMIT05069
Tcm Id
5878
Pub Chem
188308
Tcmbank
TCMBANKIN051209TCMBANKIN058534
Etcm Ingredient
6-HydroxynaringeninCarthamidin
Itcmdb Generated
ITX-INGREDIENT-1C019ED9FD91ITX-INGREDIENT-2E2329C246C7ITX-INGREDIENT-8538D53D557DITX-INGREDIENT-BBFD787446C1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43993
Jx
1.98406
Jy
2.08282
Bic
0.70104
Cic
0.95238
Phi
3.32264
Sic
0.78317
Log D
2.125
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
2.131
Chi 0
15.1459
Chi 1
9.96923
Chi 2
9.51931
In Ch I
InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2/t11-/m0/s1
Mol Wt
288.255
Pmi X
121.528
Cas Id
479-54-9
Energy
37.54
Sc 3 C
9
Sc 3 P
46
Smiles
C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O[C@]1([H])(c2c([H])c([H])c(O[H])c([H])c2[H])Oc(c(O[H])c(O[H])c([H])c3O[H])c3C(=O)C1([H])[H]
Zagreb
114
Chi 3 C
1.76875
Chi 3 P
8.10163
Chi V 0
10.7766
Chi V 1
6.23757
Chi V 2
4.79287
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.06238
Mol Log P
2.215500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.123
Chi 3 Ch
0
Dipole X
-4.13591
Dipole Y
2.72021
Dipole Z
-0.3749
Iac Mean
1.49491
In Ch Ikey
NPLTVGMLNDMOQE-NSHDSACASA-N
Is Chiral
0
Ob Score
33.22933.2292087533.22920941.15096273
Suppress
01
Tcm Name
红花;半枝莲
Chi V 3 C
0.62479
Chi V 3 P
3.38894
Es Sum D O
12.138
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
49.3323
Jurs Rasa
0.50383
Jurs Rncg
0.16026
Jurs Rncs
8.27678
Jurs Rpcg
0.18709
Jurs Rpcs
1.26527
Jurs Rpsa
0.49616
Jurs Sasa
449.174
Jurs Tasa
226.31
Jurs Tpsa
222.864
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.4608
Shadow Xz
41.4797
Shadow Yz
26.1611
Shadow Nu
3.43774
Tcm Name2
HONG HUA;BAN ZHI LIAN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1216.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.96445
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
38.305
Es Sum Ss O
5.548
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8731
Kappa 2 Am
5.02955
Kappa 3 Am
2.3513
Num Hdonors
4
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
7.003
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.241
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.401
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-226.487
Jurs Dpsa 3
89.4202
Jurs Fnsa 1
0.75211
Jurs Fnsa 2
-1.69381
Jurs Fnsa 3
-0.18256
Jurs Fpsa 1
0.24788
Jurs Fpsa 2
0.22618
Jurs Fpsa 3
0.01652
Jurs Pnsa 1
337.83
Jurs Pnsa 2
-760.815
Jurs Pnsa 3
-81.9993
Jurs Ppsa 1
111.344
Jurs Ppsa 3
7.42085
Jurs Wnsa 1
151.745
Jurs Wnsa 2
-341.738
Jurs Wnsa 3
-36.832
Jurs Wpsa 1
50.0126
Jurs Wpsa 3
3.33325
Num Pi Bonds
0
Tcm Name En
Safflower ;Barbed Skullcap
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.019
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.669
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
2.131
Admet Ext Ppb
-6.43262
Drug Likeness
0.599
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
0
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
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
2.87516
Shadow Xyfrac
0.62857
Shadow Xzfrac
0.74761
Shadow Yzfrac
0.72049
Strain Energy
35.12
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
288.063
Molecular Sasa
447.351
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8107
Shadow Ylength
9.03822
Shadow Zlength
4.01735
Admet Bbb Level
4
Isomeric Smiles
C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O
Molecular Savol
399.196
Molecule Weight
288.27
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.829571
Admet Solubility
-2.813
Canonical Smiles
C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O
Herb Alias Names
Carthamidin479-54-94',5,7,8-TETRAHYDROXYFLAVANONEFlavanone, 4',5,6,7-tetrahydroxy-(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-oneCHEBI:808094',5,7,8-tetrahydroxy-flavanone(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-, (2S)-
Minimized Energy
2.42
Molecular Weight
288.060
Molecular Volume
213.68
Molecular Weight
288.25 g/mol288.252
Molecule Formula
C15H12O6
Num Macro Chains
0
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1325.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.578
Admet Ext Hepatotoxic
-2.43815
Admet Unknown Alog P98
0
Molecular Surface Area
262.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.428
Admet Ext Ppb Applicability#Md
11.131
Fda Maximum Daily Dose (Fdamdd)
0.034
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6083
Admet Ext Ppb Applicability#Mdpvalue
0.419106
Molecular Fractional Polar Surface Area
0.409
Admet Ext Hepatotoxic Applicability#Md
10.5654
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.022491
Quantitative Estimate Of Drug Likeness（Qed）
0.599