Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 6Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21729
- Core Entity Id
- 27339
- Source Entity Count
- 1
- Preferred Name
- Hydrangetin
- Name En
- Pubchem Id
- 5316302
- Smiles Canonical
- COC1=C(C=CC2=C1OC(=O)C=C2)O
- Molecular Formula
- C10H8O4
- Molecular Weight
- 192.1700
- Inchikey
- HAQWEMHXSIRYBE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3
- Isomeric Smiles
- COC1=C(C=CC2=C1OC(=O)C=C2)O
- Cas Id
- 485-90-5
- Ob Score
- Mol Logp
- 1.5072
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6950
- Polar Surface Area
- 55.7600
- Molecular Volume
- 140.9700
- Alogp
- 1.6410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydrangetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydrangetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hydrangetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 7-hydroxy-8-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-hydroxy-8-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
485-90-5
Role
alias
Source
HERB_v2
Preferred
No
Name
485-90-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-8-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-8-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-8-methoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-8-methoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-8-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-8-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2331585
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2331585
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40197544
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40197544
Role
alias
Source
HERB_v2
Preferred
No
Name
Daphnetin-8-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daphnetin-8-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0000850
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0000850
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daphnetin-8-Methyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
八仙花;青蒿;中国绣球;全缘叶花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA XIAN HUA;QING HAO;ZHONG GUO XIU QIU;QUAN YUAN YE HUA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf Hydrangea ;Celery Wormwood;Chinese Hydrangea;Integrifolious Pricklyash*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
daphnetin-8-methyl ether; hydrangetin
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2H-1-Benzopyran-2-one, 7-hydroxy-8-methoxy-485-90-57-Hydroxy-8-methoxycoumarin7-hydroxy-8-methoxy-2H-chromen-2-one7-hydroxy-8-methoxychromen-2-oneCHEMBL2331585DTXSID40197544Daphnetin-8-methyl etherstarbld0000850八仙花;青蒿;中国绣球;全缘叶花椒BA XIAN HUA;QING HAO;ZHONG GUO XIU QIU;QUAN YUAN YE HUA JIAOLargeleaf Hydrangea ;Celery Wormwood;Chinese Hydrangea;Integrifolious Pricklyash*daphnetin-8-methyl ether; hydrangetin
Cross References
Trusted external identifiers retained for this final record.
Cas
485-90-5
Herb
HBIN029657HBIN022680
Npass
NPC92830
Tcmid
4647
Sym Map
SMIT14898
Tcm Id
3661
Pub Chem
5316302
Tcmbank
TCMBANKIN012241TCMBANKIN051250TCMBANKIN061646
Itcmdb Generated
ITX-INGREDIENT-198B3955DA63
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.50214
Jy
2.6566
Bic
0.78177
Cic
0.42857
Phi
2.16638
Sic
0.88743
Log D
0.958
Sc 0
14
Sc 1
15
Sc 2
21
Type
Other ingredients
Alog P
1.641
Chi 0
10.1294
Chi 1
6.71954
Chi 2
5.96889
In Ch I
InChI=1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3
Mol Wt
192.17
Pmi X
63.7612
Cas Id
485-90-5
Energy
22.95
Sc 3 C
5
Sc 3 P
28
Smiles
COC1=C(C=CC2=C1OC(=O)C=C2)O
Zagreb
72
Chi 3 C
0.9632
Chi 3 P
5.05533
Chi V 0
7.48135
Chi V 1
4.01971
Chi V 2
2.79071
Kappa 1
10.5155
Kappa 2
4.24489
Kappa 3
2.0204
Mol Log P
1.5072
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.781
Chi 3 Ch
0
Dipole X
2.35696
Dipole Y
3.88414
Dipole Z
0.00098
Iac Mean
1.49491
In Ch Ikey
HAQWEMHXSIRYBE-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
八仙花;青蒿;中国绣球;全缘叶花椒
Admet Bbb
-0.533
Chi V 3 C
0.29805
Chi V 3 P
1.92757
Es Sum D O
10.959
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
3
Hbd Count
1
Iac Total
32.8882
Jurs Rasa
0.62564
Jurs Rncg
0.26359
Jurs Rncs
12.0314
Jurs Rpcg
0.40382
Jurs Rpcs
3.90138
Jurs Rpsa
0.37435
Jurs Sasa
337.786
Jurs Tasa
211.335
Jurs Tpsa
126.45
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
53.9604
Shadow Xz
27.3144
Shadow Yz
23.4433
Shadow Nu
2.96306
Tcm Name2
BA XIAN HUA;QING HAO;ZHONG GUO XIU QIU;QUAN YUAN YE HUA JIAO
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/1911.mol2
Reference
6, 2176, 3069
Chi V 3 Ch
0
Dipole Mag
4.54333
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
9.412
Es Sum Ss O
9.854
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.08023
Kappa 2 Am
3.34015
Kappa 3 Am
1.49474
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.136
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.105
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.932
Es Sum Dss C
-0.471
Es Sum S Ch3
1.404
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-82.2511
Jurs Dpsa 3
48.4732
Jurs Fnsa 1
0.62175
Jurs Fnsa 2
-0.84473
Jurs Fnsa 3
-0.1188
Jurs Fpsa 1
0.37824
Jurs Fpsa 2
0.27214
Jurs Fpsa 3
0.02471
Jurs Pnsa 1
210.018
Jurs Pnsa 2
-285.335
Jurs Pnsa 3
-40.1261
Jurs Ppsa 1
127.767
Jurs Ppsa 3
8.3471
Jurs Wnsa 1
70.9412
Jurs Wnsa 2
-96.3821
Jurs Wnsa 3
-13.554
Jurs Wpsa 1
43.158
Jurs Wpsa 3
2.81953
Num Pi Bonds
0
Tcm Name En
Largeleaf Hydrangea ;Celery Wormwood;Chinese Hydrangea;Integrifolious Pricklyash*
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
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
4
Num H Donors
1
Admet Alog P98
1.641
Admet Ext Ppb
-5.467
Drug Likeness
0.695
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
1
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
2.11903
Shadow Xyfrac
0.62425
Shadow Xzfrac
0.79738
Shadow Yzfrac
0.80361
Strain Energy
18.81
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
192.042
Molecular Sasa
353.96
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0747
Shadow Ylength
8.57982
Shadow Zlength
3.40009
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC2=C1OC(=O)C=C2)O
Molecular Savol
316.027
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.84321
Admet Solubility
-2.318
Canonical Smiles
COC1=C(C=CC2=C1OC(=O)C=C2)O
Herb Alias Names
7-Hydroxy-8-methoxycoumarin485-90-57-hydroxy-8-methoxychromen-2-one2H-1-Benzopyran-2-one, 7-hydroxy-8-methoxy-7-hydroxy-8-methoxy-2H-chromen-2-oneCHEMBL2331585DTXSID40197544starbld0000850Daphnetin-8-methyl ether
Minimized Energy
4.14
Molecular Volume
140.97
Molecular Weight
192.17
Molecule Formula
C10H8O4
Num Macro Chains
0
Molecular Formula
C10H8O4
Molecular Formula
C10H8O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.663
Admet Ext Hepatotoxic
-3.29353
Admet Unknown Alog P98
0
Molecular Surface Area
186.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.257
Admet Ext Ppb Applicability#Md
11.8092
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5589
Admet Ext Ppb Applicability#Mdpvalue
0.141681
Molecular Fractional Polar Surface Area
0.299
Admet Ext Hepatotoxic Applicability#Md
9.25117
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007442
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.335464