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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 449
- Core Entity Id
- 3692
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one
- Name En
- Pubchem Id
- 119838
- Smiles Canonical
- CC1=C(O)C(=O)[C@H](O)CO1
- Molecular Formula
- C6H8O4
- Molecular Weight
- 144.1260
- Inchikey
- VOLMSPGWNYJHQQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3
- Isomeric Smiles
- CC1=C(C(=O)C(CO1)O)O
- Cas Id
- Ob Score
- 37.7998
- Mol Logp
- -0.2639
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4910
- Polar Surface Area
- 66.7600
- Molecular Volume
- 109.7500
- Alogp
- -0.7750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dihydro-3,5-dihydroxy-6-methyl-4(H)-pyran-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6,10-trimethyl-dodecane;2,3-dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one;4H-Pyran-4-one, 2, 3-dihydro-3, 5-dihydroxy-6-methyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
28564-83-2
Role
alias
Source
HERB_v2
Preferred
No
Name
28564-83-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxy-6-methyl-2H-pyran-4(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxy-6-methyl-2H-pyran-4(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 8144
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 8144
Role
alias
Source
itcmdb_public
Preferred
No
Name
RAE1LU40SR
Role
alias
Source
HERB_v2
Preferred
No
Name
RAE1LU40SR
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-RAE1LU40SR
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-RAE1LU40SR
Role
alias
Source
itcmdb_public
Preferred
No
Name
dnd-omi 70 nmol/L
Role
alias
Source
itcmdb_public
Preferred
No
Name
dnd-omi 70 nmol/L
Role
alias
Source
HERB_v2
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3-Dihydro-3,5-dihydroxy-6-methyl-4(H)-pyran-4-one2,6,10-trimethyl-dodecane;2,3-dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one;4H-Pyran-4-one, 2, 3-dihydro-3, 5-dihydroxy-6-methyl鱼腥草Houttuynia cordata28564-83-23,5-Dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one3,5-Dihydroxy-6-methyl-2H-pyran-4(3H)-one3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-CCRIS 8144RAE1LU40SRUNII-RAE1LU40SRdnd-omi 70 nmol/L2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003985HBIN010421
Npass
NPC83692
Tcmid
2829940703
Pub Chem
119838
Tcmbank
TCMBANKIN014074TCMBANKIN059687
Etcm Ingredient
2,3-Dihydro-3,5-dihydroxy-6-methyl-4(H)-pyran-4-one
Itcmdb Generated
ITX-INGREDIENT-1B3A87097450ITX-INGREDIENT-38355E6261BB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.71499
Jy
2.93646
Bic
0.87083
Cic
0.19999
Phi
1.84524
Sic
0.93979
Log D
-0.836
Sc 0
10
Sc 1
10
Sc 2
14
Alog P
-0.775
Chi 0
7.72361
Chi 1
4.62589
Chi 2
4.25015
In Ch I
InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3
Mol Wt
144.126
Pmi X
36.1079
Energy
10.23
Sc 3 C
4
Sc 3 P
17
Smiles
C1([H])([H])OC(C([H])([H])[H])=C(O[H])C(=O)[C@]1([H])O[H]CC1=C(C(=O)C(CO1)O)O
Zagreb
48
37 Flag
37
Chi 3 C
0.8563
Chi 3 P
3.70183
Chi V 0
5.49538
Chi V 1
2.87565
Chi V 2
2.09584
C Count
6
Kappa 1
8.1
Kappa 2
2.93877
Kappa 3
1.55017
Mol Log P
-0.2639000000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
34.28
Chi 3 Ch
0
Dipole X
0.82178
Dipole Y
-1.33579
Dipole Z
0.37845
Iac Mean
1.53049
In Ch Ikey
VOLMSPGWNYJHQQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
37.799843
Tcm Name
鱼腥草
Admet Bbb
-1.467
Chi V 3 C
0.30817
Chi V 3 P
1.32722
Es Sum D O
10.697
Es Sum T N
0
E Adj Equ
85.5451
E Adj Mag
134.606
Hba Count
2
Hbd Count
2
Iac Total
27.5489
Jurs Rasa
0.44603
Jurs Rncg
0.27576
Jurs Rncs
12.4687
Jurs Rpcg
0.32345
Jurs Rpcs
2.03119
Jurs Rpsa
0.55396
Jurs Sasa
276.704
Jurs Tasa
123.42
Jurs Tpsa
153.284
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
39.6799
Shadow Xz
25.801
Shadow Yz
19.0426
Shadow Nu
2.19287
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/2,3-dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one.mol2
Chi V 3 Ch
0
Dipole Mag
1.61334
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
17.658
Es Sum Ss O
4.731
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.39764
Kappa 2 Am
2.49436
Kappa 3 Am
1.25968
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.961
Es Sum S Ch3
1.471
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-138.068
Jurs Dpsa 3
59.4326
Jurs Fnsa 1
0.74948
Jurs Fnsa 2
-1.03923
Jurs Fnsa 3
-0.18601
Jurs Fpsa 1
0.25051
Jurs Fpsa 2
0.16888
Jurs Fpsa 3
0.02878
Jurs Pnsa 1
207.386
Jurs Pnsa 2
-287.559
Jurs Pnsa 3
-51.4676
Jurs Ppsa 1
69.318
Jurs Ppsa 3
7.96499
Jurs Wnsa 1
57.3846
Jurs Wnsa 2
-79.5687
Jurs Wnsa 3
-14.2413
Jurs Wpsa 1
19.1806
Jurs Wpsa 3
2.20394
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.061
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.205
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
-0.775
Admet Ext Ppb
-8.794
Drug Likeness
0.491
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
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
6
Organic Count
10
Rad Of Gyration
1.52734
Shadow Xyfrac
0.66143
Shadow Xzfrac
0.71428
Shadow Yzfrac
0.69607
Strain Energy
6.51
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
144.042
Molecular Sasa
288.934
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.89997
Shadow Ylength
6.7405
Shadow Zlength
4.05859
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=C(C(=O)C(CO1)O)O
Molecular Savol
253.489
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.56977
Admet Solubility
0.507
Canonical Smiles
CC1=C(C(=O)C(CO1)O)O
Herb Alias Names
28564-83-24H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-dnd-omi 70 nmol/L3,5-Dihydroxy-6-methyl-2H-pyran-4(3H)-one3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one3,5-Dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-oneRAE1LU40SRCCRIS 8144UNII-RAE1LU40SR
Minimized Energy
3.72
Molecular Weight
144.040
Molecular Volume
109.75
Molecular Weight
144.125212.41;144.12 g/mol
Num Macro Chains
0
Molecular Formula
C6H8O4
Molecular Formula
C15H32;C6H8O4C6H8O4
Molecular Formula
C6H8O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.186
Admet Ext Hepatotoxic
-3.80058
Admet Unknown Alog P98
0
Molecular Surface Area
147.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.417
Admet Ext Ppb Applicability#Md
12.3493
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6179
Admet Ext Ppb Applicability#Mdpvalue
0.040416
Molecular Fractional Polar Surface Area
0.453
Admet Ext Hepatotoxic Applicability#Md
9.41307
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.043837
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.265504
Quantitative Estimate Of Drug Likeness（Qed）
0.438