Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 3Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28649
- Core Entity Id
- 35029
- Source Entity Count
- 1
- Preferred Name
- Orientin
- Name En
- Pubchem Id
- 5281675
- Smiles Canonical
- C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O
- Molecular Formula
- C21H20O11
- Molecular Weight
- 448.3800
- Inchikey
- PLAPMLGJVGLZOV-VPRICQMDSA-N
- Inchi
- InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
- Cas Id
- 28608-75-5
- Ob Score
- 1.7899
- Mol Logp
- -0.2027
- Num H Donors
- 8
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2470
- Polar Surface Area
- 197.3600
- Molecular Volume
- 346.7700
- Alogp
- 0.0980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Orientin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Orientin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Orientin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Orientin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
orientin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
28608-75-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
28608-75-5
Role
alias
Source
HERB_v2
Preferred
No
Name
28608-75-5
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-beta-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
8-beta-D-glucosylluteolin
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS026706
Role
alias
Source
TCMBank
Preferred
No
Name
C10114
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7781
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12110470
Role
alias
Source
TCMBank
Preferred
No
Name
Luteolin 8-C-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Luteolin 8-C-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin 8-C-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin 8-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Luteolin-8-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin-8-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Lutexin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lutexin
Role
alias
Source
TCMBank
Preferred
No
Name
Lutexin
Role
alias
Source
HERB_v2
Preferred
No
Name
Orientin
Role
alias
Source
TCMBank
Preferred
No
Name
Orientin (Flavone)
Role
alias
Source
TCMBank
Preferred
No
Name
Orientin (Flavone)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orientin (Flavone)
Role
alias
Source
HERB_v2
Preferred
No
Name
Orientine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orientine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-IAX93XCW6C
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-IAX93XCW6C
Role
alias
Source
itcmdb_public
Preferred
No
Name
luteolin-8-C-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
luteolin 8-C-beta-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
葫芦巴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Trigonella foenum-graecum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-4H-chromen-4-one28608-75-54H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-8-beta-D-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone8-beta-D-glucosylluteolinAIDS026706C10114CHEBI:7781LMPK12110470Luteolin 8-C-glucosideLuteolin 8-glucosideLuteolin-8-glucosideLutexinOrientin (Flavone)OrientineUNII-IAX93XCW6Cluteolin-8-C-beta-D-glucopyranosideluteolin 8-C-beta-glucopyranoside葫芦巴Trigonella foenum-graecum13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
28608-75-5
Hit
C0754
Herb
HBIN038267
Npass
NPC117418
Tcmid
16185
Tcmsp
MOL004178
Sym Map
SMIT00199
Tcm Id
119261727718972110321104211052110621254248542485524856
Pub Chem
5281675
Tcmbank
TCMBANKIN039722TCMBANKIN031222
Etcm Ingredient
Orientinluteolin 8-C-beta-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-2DD95F9027DAITX-INGREDIENT-E610AF59D0D6ITX-INGREDIENT-FB7349D3516D
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02894
Jx
1.66228
Jy
1.75692
Bic
0.73797
Cic
1.01544
Phi
6.44066
Sic
0.79869
Log D
-0.331
Sc 0
33
Sc 1
36
Sc 2
54
Type
Other ingredients
Alog P
0.098
Chi 0
24.0242
Chi 1
15.6163
Chi 2
14.8089
In Ch I
InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
Mol Wt
448.3800000000001
Pmi X
469.321
Cas Id
28608-75-5
Energy
59.76
Sc 3 C
15
Sc 3 P
75
Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O
Zagreb
180
37 Flag
37
Chi 3 C
2.8058
Chi 3 P
13.2384
Chi V 0
16.9902
Chi V 1
9.96514
Chi V 2
7.84735
C Count
22
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.11999
Mol Log P
-0.2026999999999988
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
111.695
Chi 3 Ch
0
Dipole X
-8.62207
Dipole Y
4.28165
Dipole Z
0.76486
Iac Mean
1.52192
In Ch Ikey
PLAPMLGJVGLZOV-VPRICQMDSA-N
Is Chiral
0
Ob Score
1.7898597421.789861.79
Suppress
0
Tcm Name
葫芦巴
Chi V 3 C
1.11195
Chi V 3 P
5.71695
Es Sum D O
12.758
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
3
Hbd Count
8
Iac Total
83.706
Jurs Rasa
0.42743
Jurs Rncg
0.09704
Jurs Rncs
3.97217
Jurs Rpcg
0.12933
Jurs Rpcs
1.06212
Jurs Rpsa
0.57256
Jurs Sasa
635.13
Jurs Tasa
271.475
Jurs Tpsa
363.654
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
121.71
Shadow Xz
55.2085
Shadow Yz
39.7697
Shadow Nu
3.70628
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/竹茹/Phyllostachys nigra/3D/orientin.mol2
Chi V 3 Ch
0
Dipole Mag
9.65699
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
79.773
Es Sum Ss O
11.261
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.6029
Kappa 2 Am
9.0049
Kappa 3 Am
4.22759
Num Hdonors
8
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.631
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.241
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.058
Es Sum Dss C
-0.728
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
-302.789
Jurs Dpsa 3
147.968
Jurs Fnsa 1
0.73836
Jurs Fnsa 2
-2.99423
Jurs Fnsa 3
-0.21269
Jurs Fpsa 1
0.26163
Jurs Fpsa 2
0.391
Jurs Fpsa 3
0.02028
Jurs Pnsa 1
468.959
Jurs Pnsa 2
-1901.72
Jurs Pnsa 3
-135.084
Jurs Ppsa 1
166.17
Jurs Ppsa 3
12.8846
Jurs Wnsa 1
297.85
Jurs Wnsa 2
-1207.84
Jurs Wnsa 3
-85.7958
Jurs Wpsa 1
105.539
Jurs Wpsa 3
8.18337
Num Pi Bonds
0
Tcm Name En
Trigonella foenum-graecum
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
201.684
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
8
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.968
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.214
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
8
Admet Alog P98
0.098
Admet Ext Ppb
-7.53957
Drug Likeness
0.247
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
11
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.91565
Shadow Xyfrac
0.57989
Shadow Xzfrac
0.70106
Shadow Yzfrac
0.70228
Strain Energy
44.88
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
462.116
Molecular Sasa
625.02
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0841
Shadow Ylength
12.2853
Shadow Zlength
4.6095
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Molecular Savol
553.64
Molecule Weight
448.41
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.939246
Admet Solubility
-3.427
Canonical Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
28608-75-5LutexinLuteolin-8-glucosideLuteolin 8-C-glucosideOrientin (Flavone)Luteolin 8-glucosideOrientine4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-UNII-IAX93XCW6C
Minimized Energy
14.88
Molecular Weight
448.100
Molecular Volume
346.77
Molecular Weight
448.38
Molecule Formula
C21H20O11
Num Macro Chains
0
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
339.564
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.409
Admet Ext Hepatotoxic
-2.07672
Admet Unknown Alog P98
0
Molecular Surface Area
418.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
197.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.543
Admet Ext Ppb Applicability#Md
14.2579
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.1717
Admet Ext Ppb Applicability#Mdpvalue
3.1e-05
Molecular Fractional Polar Surface Area
0.472
Admet Ext Hepatotoxic Applicability#Md
11.529
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001009
Quantitative Estimate Of Drug Likeness（Qed）
0.247