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Herb: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18906
- Core Entity Id
- 24193
- Source Entity Count
- 1
- Preferred Name
- Eupatolitin
- Name En
- Pubchem Id
- 5317291
- Smiles Canonical
- COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)OC
- Molecular Formula
- C17H14O8
- Molecular Weight
- 346.2910
- Inchikey
- WYKWHSPRHPZRCR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)OC
- Cas Id
- Ob Score
- 42.5491
- Mol Logp
- 2.2996
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5320
- Polar Surface Area
- 125.6800
- Molecular Volume
- 250.7300
- Alogp
- 1.8390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupatolitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupatolitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupatolitin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupatolitin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
eupatolitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
29536-44-5
Role
alias
Source
TCMBank
Preferred
No
Name
29536-44-5
Role
alias
Source
HERB_v2
Preferred
No
Name
29536-44-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',5-tetrahydroxy-6,7-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',5-tetrahydroxy-6,7-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5-tetrahydroxy-6,7-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,3',4'-tetrahydroxy-6,7-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9KB4QHZ4YG
Role
alias
Source
HERB_v2
Preferred
No
Name
9KB4QHZ4YG
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSVDG
Role
alias
Source
TCMBank
Preferred
No
Name
C17788
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81340
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81340
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81340
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80183724
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80183724
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80183724
Role
alias
Source
HERB_v2
Preferred
No
Name
Eupatoletin
Role
alias
Source
TCMBank
Preferred
No
Name
Eupatoletin
Role
alias
Source
HERB_v2
Preferred
No
Name
Eupatoletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupatolitin
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12112994
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-044-754-131
Role
alias
Source
TCMBank
Preferred
No
Name
黄花蒿; 茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO; YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood; Capillary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4-chromenone2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-chromone2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxychromen-4-one29536-44-53,3',4',5-tetrahydroxy-6,7-dimethoxyflavone3,5,3',4'-tetrahydroxy-6,7-dimethoxyflavone4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-9KB4QHZ4YGAC1NSVDGC17788CHEBI:81340DTXSID80183724EupatoletinLMPK12112994MolPort-044-754-131黄花蒿; 茵陈蒿HUANG HUA HAO; YIN CHEN HAOSweet Wormwood; Capillary Wormwood
Cross References
Trusted external identifiers retained for this final record.
Cas
29536-44-5
Herb
HBIN026151
Npass
NPC287462
Tcmid
7587
Tcmsp
MOL008041
Sym Map
SMIT01411SMIT09376
Tcm Id
4431
Pub Chem
5317291
Tcmbank
TCMBANKIN020779TCMBANKIN051960
Etcm Ingredient
Eupatolitin
Itcmdb Generated
ITX-INGREDIENT-A6C788F2A389ITX-INGREDIENT-22EF39C14D81
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84385
Jx
2.07815
Jy
2.21168
Bic
0.74939
Cic
0.79999
Phi
4.49901
Sic
0.82772
Log D
0.65
Sc 0
25
Sc 1
27
Sc 2
40
Alog P
1.839
Chi 0
18.3006
Chi 1
11.8834
Chi 2
10.8182
In Ch I
InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3
Mol Wt
346.291
Pmi X
171.831
Energy
42.81
Sc 3 C
11
Sc 3 P
57
Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)OC
Zagreb
134
Chi 3 C
1.93203
Chi 3 P
9.96454
Chi V 0
13.2312
Chi V 1
7.04692
Chi V 2
5.14622
Kappa 1
19.7531
Kappa 2
7.93499
Kappa 3
3.57525
Mol Log P
2.299600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
86.66
Chi 3 Ch
0
Dipole X
3.40991
Dipole Y
5.10925
Dipole Z
0.00013
Iac Mean
1.52156
In Ch Ikey
WYKWHSPRHPZRCR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.54906294
Suppress
1
Tcm Name
黄花蒿; 茵陈蒿
Chi V 3 C
0.65768
Chi V 3 P
3.71513
Es Sum D O
12.484
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
4
Hbd Count
4
Iac Total
59.3409
Jurs Rasa
0.53865
Jurs Rncg
0.12751
Jurs Rncs
6.0391
Jurs Rpcg
0.16516
Jurs Rpcs
1.23666
Jurs Rpsa
0.46134
Jurs Sasa
517.886
Jurs Tasa
278.963
Jurs Tpsa
238.923
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
95.0788
Shadow Xz
45.8532
Shadow Yz
27.9629
Shadow Nu
4.76606
Tcm Name2
HUANG HUA HAO; YIN CHEN HAO
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/3003.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
6.14264
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
39.431
Es Sum Ss O
15.647
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3949
Kappa 2 Am
6.466
Kappa 3 Am
2.77411
Num Hdonors
4
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
4.984
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.465
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.888
Es Sum S Ch3
2.637
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-82.6556
Jurs Dpsa 3
96.1514
Jurs Fnsa 1
0.5798
Jurs Fnsa 2
-1.62859
Jurs Fnsa 3
-0.1579
Jurs Fpsa 1
0.42019
Jurs Fpsa 2
0.5681
Jurs Fpsa 3
0.02776
Jurs Pnsa 1
300.271
Jurs Pnsa 2
-843.419
Jurs Pnsa 3
-81.7712
Jurs Ppsa 1
217.615
Jurs Ppsa 3
14.3802
Jurs Wnsa 1
155.506
Jurs Wnsa 2
-436.795
Jurs Wnsa 3
-42.3482
Jurs Wpsa 1
112.7
Jurs Wpsa 3
7.4473
Num Pi Bonds
0
Tcm Name En
Sweet Wormwood; Capillary Wormwood
Admet Psa 2 D
127.353
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
4
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
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Alog P98
1.839
Admet Ext Ppb
-4.44218
Drug Likeness
0.532
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
2
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
14
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.45191
Shadow Xyfrac
0.57819
Shadow Xzfrac
0.83197
Shadow Yzfrac
0.81045
Strain Energy
38.99
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
346.069
Molecular Sasa
513.166
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2072
Shadow Ylength
10.1462
Shadow Zlength
3.40054
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)OC
Molecular Savol
456.652
Molecule Weight
346.31
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.36655
Admet Solubility
-3.185
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)OC
Herb Alias Names
Eupatoletin29536-44-59KB4QHZ4YG2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxychromen-4-oneCHEBI:813403,3',4',5-tetrahydroxy-6,7-dimethoxyflavoneDTXSID801837242-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-
Minimized Energy
3.82
Molecular Weight
346.070
Molecular Volume
250.73
Molecular Weight
346.3 g/mol
Molecule Formula
C17H14O8
Num Macro Chains
0
Molecular Formula
C17H14O8
Molecular Formula
C17H14O8
Molecular Formula
C17H14O8
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1411.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
203.589
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.096
Admet Ext Hepatotoxic
0.363616
Admet Unknown Alog P98
0
Molecular Surface Area
328.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
125.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.396
Admet Ext Ppb Applicability#Md
11.0046
Fda Maximum Daily Dose (Fdamdd)
0.148
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7259
Admet Ext Ppb Applicability#Mdpvalue
0.484376
Molecular Fractional Polar Surface Area
0.382
Admet Ext Hepatotoxic Applicability#Md
9.15145
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005274
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.382214
Quantitative Estimate Of Drug Likeness（Qed）
0.532