Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14382
- Core Entity Id
- 19153
- Source Entity Count
- 1
- Preferred Name
- Chrysosplenetin
- Name En
- Pubchem Id
- 5281608
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O
- Molecular Formula
- C19H18O8
- Molecular Weight
- 374.3450
- Inchikey
- NBVTYGIYKCPHQN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O
- Cas Id
- 603-56-5
- Ob Score
- 3.9860
- Mol Logp
- 2.9056
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7020
- Polar Surface Area
- 103.6800
- Molecular Volume
- 284.0000
- Alogp
- 2.2910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysosplenetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chrysosplenetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chrysosplenetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysosplenetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,6,7,3'-tetra-methylquercetagetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6,7,3'-tetra-methylquercetagetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,4'-Dihydroxy-3,6,7,3'-tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,4'-Dihydroxy-3,6,7,3'-tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6,7-trimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6,7-trimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
603-56-5
Role
alias
Source
TCMBank
Preferred
No
Name
603-56-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
603-56-5
Role
alias
Source
HERB_v2
Preferred
No
Name
69234-29-3
Role
alias
Source
TCMBank
Preferred
No
Name
69234-29-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
69234-29-3
Role
alias
Source
HERB_v2
Preferred
No
Name
9AA5Z8PMYE
Role
alias
Source
itcmdb_public
Preferred
No
Name
9AA5Z8PMYE
Role
alias
Source
HERB_v2
Preferred
No
Name
C10030
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3689
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3689
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysosplenetin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysosplenetin B
Role
alias
Source
TCMBank
Preferred
No
Name
Chrysosplenetin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetagetin 3,6,7,3'-tetramethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetagetin 3,6,7,3'-tetramethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetagetin 3,6,7,3'-tetramethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
chrysosplenetin
Role
alias
Source
TCMBank
Preferred
No
Name
chrysoplenetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
chrysosplenelin;Chrysosplenetin
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3,6,7,3'-tetra-methylquercetagetin4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-5,4'-Dihydroxy-3,6,7,3'-tetramethoxyflavone5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6,7-trimethoxy-chromen-4-one5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6,7-trimethoxy-chromone5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4-chromenone5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxychromen-4-one603-56-569234-29-39AA5Z8PMYEC10030CHEBI:3689Chrysosplenetin BQuercetagetin 3,6,7,3'-tetramethyl etherchrysoplenetin青蒿Artemisia annua2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinalchrysosplenelin;Chrysosplenetin
Cross References
Trusted external identifiers retained for this final record.
Cas
603-56-5
Herb
HBIN020492HBIN020491
Npass
NPC261004
Tcmid
242843622
Tcmsp
MOL011388
Sym Map
SMIT02073SMIT12305
Tcm Id
5721
Pub Chem
5281608
Tcmbank
TCMBANKIN016181TCMBANKIN033987TCMBANKIN054885TCMBANKIN061589
Itcmdb Generated
ITX-INGREDIENT-7CB1307659B9ITX-INGREDIENT-6FD86334DC3E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68989
Jx
2.09554
Jy
2.24226
Bic
0.7083
Cic
1.06499
Phi
5.4912
Sic
0.77602
Log D
1.936
Sc 0
27
Sc 1
29
Sc 2
42
Type
Other ingredients
Alog P
2.291
Chi 0
19.7148
Chi 1
12.9595
Chi 2
11.2222
In Ch I
InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Mol Wt
374.3450000000001
Pmi X
193.367
Cas Id
603-56-5
Energy
47.29
Sc 3 C
11
Sc 3 P
61
Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O
Zagreb
142
37 Flag
37
Chi 3 C
1.80662
Chi 3 P
10.4452
Chi V 0
15.1533
Chi V 1
7.82445
Chi V 2
5.514
C Count
19
Kappa 1
21.7027
Kappa 2
9.21201
Kappa 3
4.02472
Mol Log P
2.905600000000001
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
96.198
Chi 3 Ch
0
Dipole X
3.50456
Dipole Y
3.27069
Dipole Z
0.00017
Iac Mean
1.49698
In Ch Ikey
NBVTYGIYKCPHQN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
3.9863.9862083.9862084
Suppress
0
Tcm Name
青蒿
Admet Bbb
-1.085
Chi V 3 C
0.64718
Chi V 3 P
4.10587
Es Sum D O
12.941
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
6
Hbd Count
2
Iac Total
67.3641
Jurs Rasa
0.69683
Jurs Rncg
0.12862
Jurs Rncs
6.03619
Jurs Rpcg
0.15485
Jurs Rpcs
1.08464
Jurs Rpsa
0.30316
Jurs Sasa
550.41
Jurs Tasa
383.544
Jurs Tpsa
166.866
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
104.77
Shadow Xz
45.5363
Shadow Yz
30.0701
Shadow Nu
4.71723
Tcm Name2
DAN YE MAN JING ZI
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/chrysoplenetin.mol2
Reference
2, 6, 562, 658, 660, 3435, 4623, 4699, 5508;1, 5, 562, 658, 660
Chi V 3 Ch
0
Dipole Mag
4.79368
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
20.253
Es Sum Ss O
26.496
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3349
Kappa 2 Am
7.66814
Kappa 3 Am
3.19675
Num Hdonors
2
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
1
Es Count T N
0
Es Sum Aa Ch
5.896
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.365
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.586
Es Sum S Ch3
5.466
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
95.9142
Jurs Dpsa 3
75.6753
Jurs Fnsa 1
0.41287
Jurs Fnsa 2
-1.14979
Jurs Fnsa 3
-0.10348
Jurs Fpsa 1
0.58712
Jurs Fpsa 2
0.84759
Jurs Fpsa 3
0.03401
Jurs Pnsa 1
227.248
Jurs Pnsa 2
-632.854
Jurs Pnsa 3
-56.9552
Jurs Ppsa 1
323.162
Jurs Ppsa 3
18.72
Jurs Wnsa 1
125.079
Jurs Wnsa 2
-348.329
Jurs Wnsa 3
-31.3487
Jurs Wpsa 1
177.872
Jurs Wpsa 3
10.3037
Num Pi Bonds
0
Tcm Name En
Artemisia annua
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
103.582
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
2
Es Count Ss O
5
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
8
Num H Donors
2
Admet Alog P98
2.291
Admet Ext Ppb
-1.36176
Drug Likeness
0.702
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
0
Es Count Dss C
3
Es Count S Ch3
4
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
18
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.52504
Shadow Xyfrac
0.60791
Shadow Xzfrac
0.8347
Shadow Yzfrac
0.82304
Strain Energy
39.95
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
374.1
Molecular Sasa
566.267
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0419
Shadow Ylength
10.7434
Shadow Zlength
3.4007
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O
Molecular Savol
500.024
Molecule Weight
374.37
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.8003
Admet Solubility
-3.571
Canonical Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O
Herb Alias Names
603-56-5Chrysosplenetin B5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxychromen-4-oneQuercetagetin 3,6,7,3'-tetramethyl ether3,6,7,3'-tetra-methylquercetagetin9AA5Z8PMYECHEBI:36895,4'-Dihydroxy-3,6,7,3'-tetramethoxyflavone69234-29-3
Minimized Energy
7.34
Molecular Volume
284
Molecular Weight
374.34
Num Macro Chains
0
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
144.647
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.898
Admet Ext Hepatotoxic
-0.954823
Admet Unknown Alog P98
0
Molecular Surface Area
376.62
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
103.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.255
Admet Ext Ppb Applicability#Md
10.9275
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.324
Admet Ext Ppb Applicability#Mdpvalue
0.524658
Molecular Fractional Polar Surface Area
0.275
Admet Ext Hepatotoxic Applicability#Md
9.29107
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011911
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.317486