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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7893
- Core Entity Id
- 11947
- Source Entity Count
- 1
- Preferred Name
- 6-oh-luteolin
- Name En
- Pubchem Id
- 5281642
- Smiles Canonical
- C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O
- Molecular Formula
- C15H10O7
- Molecular Weight
- 302.2380
- Inchikey
- VYAKIUWQLHRZGK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H
- Isomeric Smiles
- C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O
- Cas Id
- 18003-33-3
- Ob Score
- 46.9310
- Mol Logp
- 1.9880
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4340
- Polar Surface Area
- 127.4500
- Molecular Volume
- 211.2800
- Alogp
- 1.9260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-OH-Luteolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-Oh-Luteolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-oh-luteolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-oh-luteolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
18003-33-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
18003-33-3
Role
alias
Source
HERB_v2
Preferred
No
Name
18003-33-3
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5,6,7-Pentahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5,6,7-Pentahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5,6,7-Pentahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,3',4'-Pentahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,3',4'-Pentahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,3',4'-Pentahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyluteolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyluteolin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxyluteolin
Role
alias
Source
TCMBank
Preferred
No
Name
C10072
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2197
Role
alias
Source
TCMBank
Preferred
No
Name
Demethylpedalitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Demethylpedalitin
Role
alias
Source
HERB_v2
Preferred
No
Name
NORNEPETIN
Role
alias
Source
HERB_v2
Preferred
No
Name
NORNEPETIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
NORNEPITIN
Role
alias
Source
HERB_v2
Preferred
No
Name
NORNEPITIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-T1XT53489D
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T1XT53489D
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hysroxyluteolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-hysroxyluteolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
臭茉莉;一支香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU MO LI;YI ZHI XIANG;CHE QIAN ;DA DHE QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fragrant GIorybower ;Asiatic PIantain;Bastard SpeedweI I
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
18003-33-32-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4-chromenone2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-chromone2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one3',4',5,6,7-Pentahydroxyflavone4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-5,6,7,3',4'-Pentahydroxyflavone6-HydroxyluteolinC10072CHEBI:2197DemethylpedalitinNORNEPETINNORNEPITINUNII-T1XT53489D6-Hysroxyluteolin臭茉莉;一支香CHOU MO LI;YI ZHI XIANG;CHE QIAN ;DA DHE QIANFragrant GIorybower ;Asiatic PIantain;Bastard SpeedweI I
Cross References
Trusted external identifiers retained for this final record.
Cas
18003-33-3
Herb
HBIN012688HBIN012475
Npass
NPC275772
Tcmid
1035031210
Tcmsp
MOL004004
Sym Map
SMIT05994SMIT19252
Tcm Id
12273
Pub Chem
5281642
Tcmbank
TCMBANKIN058148TCMBANKIN018023TCMBANKIN056142
Itcmdb Generated
ITX-INGREDIENT-DB95DDE42515
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.44286
Jx
2.02222
Jy
2.1285
Bic
0.68857
Cic
1.01657
Phi
3.37727
Sic
0.77204
Log D
0.737
Sc 0
22
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
1.926
Chi 0
16.0161
Chi 1
10.3799
Chi 2
10.0051
In Ch I
InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H
Mol Wt
302.2379999999999
Pmi X
102.821
Cas Id
18003-33-3
Energy
31.58
Sc 3 C
10
Sc 3 P
49
Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O
Zagreb
120
Chi 3 C
1.93882
Chi 3 P
8.7954
Chi V 0
10.9393
Chi V 1
6.12314
Chi V 2
4.64443
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
3.16534
Mol Log P
1.988000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.516
Chi 3 Ch
0
Dipole X
-1.05869
Dipole Y
-2.50534
Dipole Z
0.00065
Iac Mean
1.51643
In Ch Ikey
VYAKIUWQLHRZGK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.93146.9310207346.931021
Suppress
0
Tcm Name
臭茉莉;一支香
Chi V 3 C
0.62806
Chi V 3 P
3.20637
Es Sum D O
12.084
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
2
Hbd Count
5
Iac Total
48.5259
Jurs Rasa
0.42362
Jurs Rncg
0.14423
Jurs Rncs
6.86155
Jurs Rpcg
0.18241
Jurs Rpcs
1.32172
Jurs Rpsa
0.57637
Jurs Sasa
459.535
Jurs Tasa
194.67
Jurs Tpsa
264.865
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
81.8402
Shadow Xz
41.9186
Shadow Yz
22.7357
Shadow Nu
4.40149
Tcm Name2
CHOU MO LI;YI ZHI XIANG;CHE QIAN ;DA DHE QIAN
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4084.mol2
Reference
6660900
Chi V 3 Ch
0
Dipole Mag
2.71983
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
47.415
Es Sum Ss O
5.416
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5432
Kappa 2 Am
5.1089
Kappa 3 Am
2.37099
Num Hdonors
5
Num Chains
7
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
4.828
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.049
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.059
Es Sum Dss C
-0.589
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
-228.636
Jurs Dpsa 3
102.062
Jurs Fnsa 1
0.74876
Jurs Fnsa 2
-1.85948
Jurs Fnsa 3
-0.20543
Jurs Fpsa 1
0.25123
Jurs Fpsa 2
0.26634
Jurs Fpsa 3
0.01667
Jurs Pnsa 1
344.086
Jurs Pnsa 2
-854.493
Jurs Pnsa 3
-94.3992
Jurs Ppsa 1
115.45
Jurs Ppsa 3
7.66303
Jurs Wnsa 1
158.12
Jurs Wnsa 2
-392.67
Jurs Wnsa 3
-43.3798
Jurs Wpsa 1
53.0531
Jurs Wpsa 3
3.52143
Num Pi Bonds
0
Tcm Name En
Fragrant GIorybower ;Asiatic PIantain;Bastard SpeedweI I
Admet Psa 2 D
130.308
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
5
Es Count Ss O
1
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
7
Num H Donors
5
Admet Alog P98
1.926
Admet Ext Ppb
-1.67701
Drug Likeness
0.434
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
1
Es Count Dss C
2
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
7
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.19557
Shadow Xyfrac
0.64031
Shadow Xzfrac
0.8237
Shadow Yzfrac
0.78294
Strain Energy
33.68
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
302.043
Molecular Sasa
452.682
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9664
Shadow Ylength
8.54
Shadow Zlength
3.4003
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O
Molecular Savol
407.027
Molecule Weight
302.25
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.315487
Admet Solubility
-2.9
Canonical Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O
Herb Alias Names
6-Hydroxyluteolin18003-33-35,6,7,3',4'-PentahydroxyflavoneDemethylpedalitin2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one3',4',5,6,7-PentahydroxyflavoneUNII-T1XT53489DNORNEPETINNORNEPITIN
Minimized Energy
-2.1
Molecular Volume
211.28
Molecular Weight
302.24
Num Macro Chains
0
Molecular Formula
C15H10O7
Molecular Formula
C15H10O7
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
227.029
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.355
Admet Ext Hepatotoxic
1.25746
Admet Unknown Alog P98
0
Molecular Surface Area
269.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
127.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.501
Admet Ext Ppb Applicability#Md
11.7635
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.9123
Admet Ext Ppb Applicability#Mdpvalue
0.155007
Molecular Fractional Polar Surface Area
0.473
Admet Ext Hepatotoxic Applicability#Md
8.78758
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.423981
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.565138