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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25072
- Core Entity Id
- 31063
- Source Entity Count
- 1
- Preferred Name
- Luteic acid
- Name En
- Pubchem Id
- 5319108
- Smiles Canonical
- C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O)O)O)OC2=O
- Molecular Formula
- C14H8O9
- Molecular Weight
- 320.2090
- Inchikey
- FLZGFQFYDGHWLR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H8O9/c15-5-2-4-7(11(19)9(5)17)8-3(13(20)21)1-6(16)10(18)12(8)23-14(4)22/h1-2,15-19H,(H,20,21)
- Isomeric Smiles
- C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O)O)O)OC2=O
- Cas Id
- 476-67-5
- Ob Score
- Mol Logp
- 1.1724
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2190
- Polar Surface Area
- 164.7500
- Molecular Volume
- 221.2300
- Alogp
- 1.3700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Luteic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Luteic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
luteic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,8,9,10-Pentahydroxy-6-oxo-6H-benzo(c)chromene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,8,9,10-Pentahydroxy-6-oxo-6H-benzo(c)chromene-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,8,9,10-Pentahydroxy-6-oxo-6H-dibenzo(b,d)pyran-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,8,9,10-Pentahydroxy-6-oxo-6H-dibenzo(b,d)pyran-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
476-67-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
476-67-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Dibenzo(b,d)pyran-1-carboxylic acid, 3,4,8,9,10-pentahydroxy-6-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Dibenzo(b,d)pyran-1-carboxylic acid, 3,4,8,9,10-pentahydroxy-6-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
B54CJS6VNV
Role
alias
Source
itcmdb_public
Preferred
No
Name
B54CJS6VNV
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90197216
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90197216
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteate
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-B54CJS6VNV
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-B54CJS6VNV
Role
alias
Source
HERB_v2
Preferred
No
Name
luteicacid
Role
alias
Source
TCMBank
Preferred
No
Name
芭乐皮;番石榴皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN SHI LIU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Guava Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4,8,9,10-Pentahydroxy-6-oxo-6H-benzo(c)chromene-1-carboxylate3,4,8,9,10-Pentahydroxy-6-oxo-6H-dibenzo(b,d)pyran-1-carboxylic acid476-67-56H-Dibenzo(b,d)pyran-1-carboxylic acid, 3,4,8,9,10-pentahydroxy-6-oxo-B54CJS6VNVDTXSID90197216LuteateLuteolic acidUNII-B54CJS6VNVluteicacid芭乐皮;番石榴皮FAN SHI LIU PIGuava Bark
Cross References
Trusted external identifiers retained for this final record.
Cas
476-67-5
Herb
HBIN033792
Npass
NPC40320
Tcmid
1311825553
Tcm Id
2861
Pub Chem
5319108
Tcmbank
TCMBANKIN006385TCMBANKIN054152
Itcmdb Generated
ITX-INGREDIENT-26A6B375EA1D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2077
Jx
2.42156
Jy
2.56483
Bic
0.63589
Cic
1.31585
Phi
3.35368
Sic
0.70911
Log D
0.052
Sc 0
23
Sc 1
25
Sc 2
39
Alog P
1.37
Chi 0
17.0495
Chi 1
10.735
Chi 2
10.6066
In Ch I
InChI=1S/C14H8O9/c15-5-2-4-7(11(19)9(5)17)8-3(13(20)21)1-6(16)10(18)12(8)23-14(4)22/h1-2,15-19H,(H,20,21)
Mol Wt
320.209
Pmi X
205.285
Cas Id
476-67-5
Energy
64.3
Sc 3 C
12
Sc 3 P
56
Smiles
C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O)O)O)OC2=O
Zagreb
128
Chi 3 C
2.24826
Chi 3 P
9.35361
Chi V 0
11.0627
Chi V 1
6.06283
Chi V 2
4.70612
Kappa 1
17.8112
Kappa 2
6.37869
Kappa 3
2.80612
Mol Log P
1.1724
Sc 3 Ch
0
Alog P Mr
71.67
Chi 3 Ch
0
Dipole X
2.18892
Dipole Y
-2.15093
Dipole Z
0.57239
Iac Mean
1.54025
In Ch Ikey
FLZGFQFYDGHWLR-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
芭乐皮;番石榴皮
Chi V 3 C
0.70448
Chi V 3 P
3.38435
Es Sum D O
23.306
Es Sum T N
0
E Adj Equ
339.377
E Adj Mag
490.261
Hba Count
3
Hbd Count
5
Iac Total
47.7478
Jurs Rasa
0.22879
Jurs Rncg
0.12196
Jurs Rncs
5.72399
Jurs Rpcg
0.20043
Jurs Rpcs
1.83956
Jurs Rpsa
0.7712
Jurs Sasa
446.535
Jurs Tasa
102.166
Jurs Tpsa
344.369
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
81.4395
Shadow Xz
40.0448
Shadow Yz
31.3509
Shadow Nu
3.00829
Tcm Name2
FAN SHI LIU PI
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5010.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.12178
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
57.672
Es Sum Ss O
4.794
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3978
Kappa 2 Am
5.00947
Kappa 3 Am
2.08642
Num Hdonors
6
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
2
Es Count T N
0
Es Sum Aa Ch
1.48
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-7.076
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.678
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
-288.094
Jurs Dpsa 3
119.298
Jurs Fnsa 1
0.82258
Jurs Fnsa 2
-2.41517
Jurs Fnsa 3
-0.24345
Jurs Fpsa 1
0.17741
Jurs Fpsa 2
0.26439
Jurs Fpsa 3
0.02371
Jurs Pnsa 1
367.314
Jurs Pnsa 2
-1078.46
Jurs Pnsa 3
-108.707
Jurs Ppsa 1
79.2206
Jurs Ppsa 3
10.5906
Jurs Wnsa 1
164.018
Jurs Wnsa 2
-481.568
Jurs Wnsa 3
-48.5416
Jurs Wpsa 1
35.3747
Jurs Wpsa 3
4.72908
Num Pi Bonds
0
Tcm Name En
Guava Bark
Admet Psa 2 D
168.424
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
6
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
9
Num H Donors
6
Admet Alog P98
1.37
Admet Ext Ppb
-2.10394
Drug Likeness
0.219
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
8
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
2.97354
Shadow Xyfrac
0.6046
Shadow Xzfrac
0.70798
Shadow Yzfrac
0.70017
Strain Energy
46.85
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
320.017
Molecular Sasa
446.844
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0443
Shadow Ylength
10.3263
Shadow Zlength
4.3361
Admet Bbb Level
4
Isomeric Smiles
C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O)O)O)OC2=O
Molecular Savol
404.299
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.13777
Admet Solubility
-3.425
Canonical Smiles
C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O)O)O)OC2=O
Herb Alias Names
Luteolic acidB54CJS6VNV476-67-5UNII-B54CJS6VNV6H-Dibenzo(b,d)pyran-1-carboxylic acid, 3,4,8,9,10-pentahydroxy-6-oxo-DTXSID901972163,4,8,9,10-Pentahydroxy-6-oxo-6H-dibenzo(b,d)pyran-1-carboxylic acidLuteate3,4,8,9,10-Pentahydroxy-6-oxo-6H-benzo(c)chromene-1-carboxylate
Minimized Energy
17.45
Molecular Volume
221.23
Molecular Weight
320.21
Num Macro Chains
0
Molecular Formula
C14H8O9
Molecular Formula
C14H8O9
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
289.37
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.46
Admet Ext Hepatotoxic
1.92634
Admet Unknown Alog P98
0
Molecular Surface Area
274.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
164.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.647
Admet Ext Ppb Applicability#Md
11.489
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.824
Admet Ext Ppb Applicability#Mdpvalue
0.252691
Molecular Fractional Polar Surface Area
0.6
Admet Ext Hepatotoxic Applicability#Md
9.14591
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.384876