Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32931
- Core Entity Id
- 39797
- Source Entity Count
- 1
- Preferred Name
- Scutellarin
- Name En
- Pubchem Id
- 185617
- Smiles Canonical
- C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
- Molecular Formula
- C21H18O12
- Molecular Weight
- 462.3630
- Inchikey
- DJSISFGPUUYILV-ZFORQUDYSA-N
- Inchi
- InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
- Cas Id
- 116122-36-2
- Ob Score
- 2.6430
- Mol Logp
- -0.1522
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2530
- Polar Surface Area
- 203.4300
- Molecular Volume
- 320.0100
- Alogp
- 0.3660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scutellarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Scutellarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scutellarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scutellarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
scutellarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6S)-6-[[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-7-chromenyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
116122-36-2
Role
alias
Source
TCMBank
Preferred
No
Name
1329-06-2
Role
alias
Source
TCMBank
Preferred
No
Name
27740-01-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
27740-01-8
Role
alias
Source
TCMBank
Preferred
No
Name
27740-01-8
Role
alias
Source
HERB_v2
Preferred
No
Name
32647-60-2
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate
Role
alias
Source
TCMBank
Preferred
No
Name
676536-34-8
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-314104
Role
alias
Source
TCMBank
Preferred
No
Name
Breviscapin
Role
alias
Source
TCMBank
Preferred
No
Name
Breviscapin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Breviscapin
Role
alias
Source
HERB_v2
Preferred
No
Name
Breviscapine
Role
alias
Source
TCMBank
Preferred
No
Name
Breviscapine
Role
alias
Source
HERB_v2
Preferred
No
Name
Breviscapine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:61284
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 4',5,6,7-tetrahydroxy-, 7-beta-D-glucopyranuronoside
Role
alias
Source
TCMBank
Preferred
No
Name
Glucopyranosiduronic acid, 5,6-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, beta-D-
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000554
Role
alias
Source
TCMBank
Preferred
No
Name
Scutellarein 7-beta-D-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scutellarein-7-O-beta-D-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scutellarein-7-O-beta-D-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Scutellarein-7-O-beta-D-glucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
Scutellarein-7-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scutellarein-7-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Scutellarein-7-glucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
Scutellarein-7beta-D-glucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
Scutellarein-7beta-D-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Scutellarein-7beta-D-glucuronoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scutellarein-7beta-D-glucuronoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Scutellarein-7beta-D-glucuronoside
Role
alias
Source
TCMBank
Preferred
No
Name
Scutellarin
Role
alias
Source
TCMBank
Preferred
No
Name
Scutellarin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scutellarin B
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl
Role
alias
Source
TCMBank
Preferred
No
Name
scutellarein 7-O-beta-D-glucuronate
Role
alias
Source
TCMBank
Preferred
No
Name
scutellarin(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,4'-Trihydroxyflavone-7-O-beta-D-galactonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6,4'-trihydroxyflavone-7-o-beta-d-galactonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Breviscapine Ⅱ
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
灯盏细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DENG ZHAN XI XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shortscape Fleabane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,6,4'-trihydroxyflavone-7-o-β-d-galactonicacid
Role
alias
Source
TCMBank
Preferred
No
Name
6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-047268
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16519697
Role
alias
Source
HERB_v2
Preferred
No
Name
Scutellarein 7-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6S)-6-[[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-7-chromenyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid116122-36-21329-06-227740-01-832647-60-24H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate676536-34-8AIDS-314104BreviscapinBreviscapineCHEBI:61284Flavone, 4',5,6,7-tetrahydroxy-, 7-beta-D-glucopyranuronosideGlucopyranosiduronic acid, 5,6-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, beta-D-MEGxp0_000554Scutellarein 7-beta-D-glucuronideScutellarein-7-O-beta-D-glucuronideScutellarein-7-glucuronideScutellarein-7beta-D-glucuronideScutellarein-7beta-D-glucuronosideScutellarin Bbeta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-ylscutellarein 7-O-beta-D-glucuronatescutellarin(1-)5,6,4'-Trihydroxyflavone-7-O-beta-D-galactonic acidBreviscapine Ⅱ灯盏细辛DENG ZHAN XI XINShortscape Fleabane5,6,4'-trihydroxyflavone-7-o-β-d-galactonicacid6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidDB-047268SCHEMBL16519697Scutellarein 7-glucuronide
Cross References
Trusted external identifiers retained for this final record.
Cas
116122-36-227740-01-8
Hit
C0395
Herb
HBIN043533HBIN011088HBIN018837
Npass
NPC43211NPC199672NPC318235
Tcmid
1957221719260632121
Tcmsp
MOL002931
Sym Map
SMIT00173
Tcm Id
11472366323664
Pub Chem
18561753220666426802
Tcmbank
TCMBANKIN036894TCMBANKIN021717TCMBANKIN041092TCMBANKIN058220
Etcm Ingredient
Scutellarin5,6,4'-Trihydroxyflavone-7-O-beta-D-galactonic acidBreviscapineBreviscapine Ⅱ
Itcmdb Generated
ITX-INGREDIENT-7AB77C896276ITX-INGREDIENT-09A18081BC90ITX-INGREDIENT-2F1DF4C1E0EBITX-INGREDIENT-795E1354F798ITX-INGREDIENT-950EF09FF2CE
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.08955
Jx
1.58234
Jy
1.69249
Bic
0.74465
Cic
0.95484
Phi
6.21703
Sic
0.81071
Log D
-1.558
Sc 0
33
Sc 1
36
Sc 2
54
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
0.366
Chi 0
24.0242
Chi 1
15.5783
Chi 2
14.9969
In Ch I
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
Mol Wt
462.3630000000001
Pmi X
489.048
Cas Id
116122-36-2
Energy
39.28
Sc 3 C
15
Sc 3 P
74
Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
Zagreb
180
37 Flag
37
Chi 3 C
2.90048
Chi 3 P
13.1085
Chi V 0
16.5226
Chi V 1
9.49482
Chi V 2
7.31976
C Count
21
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.25931
Mol Log P
-0.1522000000000002
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
106.121
Chi 3 Ch
0
Dipole X
0.41599
Dipole Y
2.4717
Dipole Z
0.78399
Iac Mean
1.54856
In Ch Ikey
DJSISFGPUUYILV-ZFORQUDYSA-N
Is Chiral
0
Ob Score
2.6432.643485912.643486
Suppress
0
Tcm Name
灯盏细辛
Chi V 3 C
1.00237
Chi V 3 P
5.13951
Es Sum D O
23.804
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
5
Hbd Count
6
Iac Total
78.9768
Jurs Rasa
0.38901
Jurs Rncg
0.09156
Jurs Rncs
3.86567
Jurs Rpcg
0.14841
Jurs Rpcs
1.3263
Jurs Rpsa
0.61098
Jurs Sasa
622.1
Jurs Tasa
242.009
Jurs Tpsa
380.091
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
121.347
Shadow Xz
53.3276
Shadow Yz
37.7286
Shadow Nu
3.90904
Tcm Name2
DENG ZHAN XI XIN
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄芩/structure/scutellarin.mol2
Reference
4074785
Chi V 3 Ch
0
Dipole Mag
2.62621
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
68.984
Es Sum Ss O
15.905
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.284
Kappa 2 Am
8.8113
Kappa 3 Am
4.23435
Num Hdonors
7
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
2
Es Count T N
0
Es Sum Aa Ch
6.675
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.636
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.067
Es Sum Dss C
-2.295
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
-332.752
Jurs Dpsa 3
148.628
Jurs Fnsa 1
0.76744
Jurs Fnsa 2
-3.24648
Jurs Fnsa 3
-0.21325
Jurs Fpsa 1
0.23255
Jurs Fpsa 2
0.45517
Jurs Fpsa 3
0.02566
Jurs Pnsa 1
477.426
Jurs Pnsa 2
-2019.63
Jurs Pnsa 3
-132.661
Jurs Ppsa 1
144.674
Jurs Ppsa 3
15.9665
Jurs Wnsa 1
297.007
Jurs Wnsa 2
-1256.41
Jurs Wnsa 3
-82.5287
Jurs Wpsa 1
90.0018
Jurs Wpsa 3
9.93277
Num Pi Bonds
0
Tcm Name En
Shortscape Fleabane Shortscape Fleabane
Admet Psa 2 D
207.1
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.674
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
7
Admet Alog P98
0.366
Admet Ext Ppb
-6.58931
Drug Likeness
0.253
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
1
Es Count Dss C
3
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
18
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.94267
Shadow Xyfrac
0.60773
Shadow Xzfrac
0.7435
Shadow Yzfrac
0.73863
Strain Energy
39.15
Es Count Ss Ch2
0
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
462.08
Molecular Sasa
607.889
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7444
Shadow Ylength
11.9246
Shadow Zlength
4.28349
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
Molecular Savol
542.389
Molecule Weight
462.39
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.85318
Admet Solubility
-4.061
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
Herb Alias Names
27740-01-8BreviscapinScutellarin BScutellarein-7-glucuronideBreviscapineScutellarein-7beta-D-glucuronideScutellarein 7-beta-D-glucuronideScutellarein-7beta-D-glucuronosideScutellarein-7-O-beta-D-glucuronide
Minimized Energy
0.13
Molecular Weight
462.080
Molecular Volume
320.01
Molecular Weight
462.4 g/mol
Molecule Formula
C21H18O12
Num Macro Chains
0
Molecular Formula
C21H18O12
Molecular Formula
C21H18O12
Molecular Formula
C21H18O12
Num Rotatable Bonds
4
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
336.933
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.467
Admet Ext Hepatotoxic
-0.602679
Admet Unknown Alog P98
0
Molecular Surface Area
407.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
203.43
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.554
Admet Ext Ppb Applicability#Md
22.0689
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0872
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.499
Admet Ext Hepatotoxic Applicability#Md
12.0592
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000127
Quantitative Estimate Of Drug Likeness（Qed）
0.253