Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30314
- Core Entity Id
- 36880
- Source Entity Count
- 1
- Preferred Name
- Pogostone
- Name En
- Pubchem Id
- 54695756
- Smiles Canonical
- Cc1cc(=O)c(C(=O)CCC(C)C)c(O)o1
- Molecular Formula
- C12H16O4
- Molecular Weight
- 224.2560
- Inchikey
- AJFJTORMMHWKFW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3
- Isomeric Smiles
- CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O
- Cas Id
- 23800-56-8
- Ob Score
- 30.1689
- Mol Logp
- 2.2727
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7960
- Polar Surface Area
- 63.5900
- Molecular Volume
- 189.3300
- Alogp
- 2.2760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pogostone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pogostone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pogostone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pogostone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pogostone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
广霍香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pogostemon cablin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
23800-56-8
Role
alias
Source
HERB_v2
Preferred
No
Name
23800-56-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXY-6-METHYL-3-(4-METHYLPENTANOYL)PYRAN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXY-6-METHYL-3-(4-METHYLPENTANOYL)PYRAN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-6-methyl-3-(4-methylpentanoyl)-2H-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-6-methyl-3-(4-methylpentanoyl)-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-6-methyl-3-(4-methylpentanoyl)-2-pyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-6-methyl-3-(4-methylpentanoyl)-2-pyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
DHELWANGIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
DHELWANGIN
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001019967
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001019967
Role
alias
Source
itcmdb_public
Preferred
No
Name
QG8U8GA5EP
Role
alias
Source
HERB_v2
Preferred
No
Name
QG8U8GA5EP
Role
alias
Source
itcmdb_public
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
广藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cablin Potchouli
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
广霍香Pogostemon cablin23800-56-82H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-4-HYDROXY-6-METHYL-3-(4-METHYLPENTANOYL)PYRAN-2-ONE4-Hydroxy-6-methyl-3-(4-methylpentanoyl)-2H-pyran-2-one4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one4-hydroxy-6-methyl-3-(4-methylpentanoyl)-2-pyroneDHELWANGINDTXSID001019967QG8U8GA5EP16.化湿药(9-9)dampness-resolving medicinal广藿香GUANG HUO XIANGCablin Potchouli
Cross References
Trusted external identifiers retained for this final record.
Cas
23800-56-8
Herb
HBIN040374HBIN023536
Npass
NPC225626
Tcmid
17588
Tcmsp
MOL005900MOL005913
Sym Map
SMIT07593SMIT07605
Tcm Id
17042370523706
Pub Chem
54695756
Tcmbank
TCMBANKIN034845TCMBANKIN059835TCMBANKIN054090
Etcm Ingredient
Pogostone
Itcmdb Generated
ITX-INGREDIENT-C79AF0AABE18ITX-INGREDIENT-F9D35E4A1FBE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
2.64981
Jy
2.796
Bic
0.83874
Cic
0.375
Phi
4.15015
Sic
0.90625
Log D
1.681
Sc 0
16
Sc 1
16
Sc 2
22
Type
Other ingredients
Alog P
2.276
Chi 0
12.2925
Chi 1
7.41359
Chi 2
7.05697
In Ch I
InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3
Mol Wt
224.256
Pmi X
61.7476
Cas Id
23800-56-8
Energy
7.06
Sc 3 C
6
Sc 3 P
25
Smiles
C1(O[H])=C(C(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)C(=O)C([H])=C(C([H])([H])[H])O1
Zagreb
76
37 Flag
37
Chi 3 C
1.51514
Chi 3 P
4.71886
Chi V 0
9.74087
Chi V 1
5.28395
Chi V 2
4.25715
C Count
12
Kappa 1
14.0625
Kappa 2
6.07438
Kappa 3
4.07679
Mol Log P
2.272720000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
60.64
Chi 3 Ch
0
Dipole X
-3.10129
Dipole Y
3.24103
Dipole Z
0.35922
Iac Mean
1.40563
In Ch Ikey
AJFJTORMMHWKFW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.1689364430.16893644;5.162558667
Suppress
0
Tcm Name
广霍香
Admet Bbb
-0.469
Chi V 3 C
0.76533
Chi V 3 P
2.27987
Es Sum D O
23.188
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
3
Hbd Count
0
Iac Total
44.9804
Jurs Rasa
0.70869
Jurs Rncg
0.23503
Jurs Rncs
9.36815
Jurs Rpcg
0.25827
Jurs Rpcs
2.37045
Jurs Rpsa
0.2913
Jurs Sasa
408.281
Jurs Tasa
289.348
Jurs Tpsa
118.932
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
66.0235
Shadow Xz
43.5786
Shadow Yz
22.8816
Shadow Nu
3.15667
Tcm Name2
GUANG HUO XIANG
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/16.化湿药(9-9)/广霍香/structure/pogostone.mol2
Reference
2, 505, 660, 5501
Chi V 3 Ch
0
Dipole Mag
4.50014
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
9.42
Es Sum Ss O
4.851
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.8078
Kappa 2 Am
5.18451
Kappa 3 Am
3.381
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
1.21
Es Sum Dss C
-1.345
Es Sum S Ch3
5.526
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-259.984
Jurs Dpsa 3
52.6131
Jurs Fnsa 1
0.81838
Jurs Fnsa 2
-1.18476
Jurs Fnsa 3
-0.11371
Jurs Fpsa 1
0.18161
Jurs Fpsa 2
0.14052
Jurs Fpsa 3
0.01516
Jurs Pnsa 1
334.132
Jurs Pnsa 2
-483.711
Jurs Pnsa 3
-46.4232
Jurs Ppsa 1
74.1485
Jurs Ppsa 3
6.18991
Jurs Wnsa 1
136.42
Jurs Wnsa 2
-197.49
Jurs Wnsa 3
-18.9537
Jurs Wpsa 1
30.2734
Jurs Wpsa 3
2.52722
Num Pi Bonds
0
Tcm Name En
Pogostemon cablin
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
64.347
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.935
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.378
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
2.276
Admet Ext Ppb
-1.22411
Drug Likeness
0.796
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
1
Es Count Dss C
5
Es Count S Ch3
3
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
16
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.54717
Shadow Xyfrac
0.62161
Shadow Xzfrac
0.70807
Shadow Yzfrac
0.68004
Strain Energy
6.21
Es Count Ss Ch2
2
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
224.105
Molecular Sasa
409.292
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9384
Shadow Ylength
7.62021
Shadow Zlength
4.41552
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O
Molecular Savol
356.551
Molecule Weight
224.28
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.03633
Admet Solubility
-2.59
Canonical Smiles
CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O
Herb Alias Names
23800-56-8DHELWANGINQG8U8GA5EP4-HYDROXY-6-METHYL-3-(4-METHYLPENTANOYL)PYRAN-2-ONE2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-4-Hydroxy-6-methyl-3-(4-methylpentanoyl)-2H-pyran-2-one4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one4-hydroxy-6-methyl-3-(4-methylpentanoyl)-2-pyroneDTXSID001019967
Minimized Energy
0.85
Molecular Weight
224.100
Molecular Volume
189.33
Molecular Weight
224.253
Num Macro Chains
0
Molecular Formula
C12H16O4
Molecular Formula
C12H16O4
Molecular Formula
C12H16O4
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.49
Admet Ext Hepatotoxic
-3.36955
Admet Unknown Alog P98
0
Molecular Surface Area
247.33
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.273
Admet Ext Ppb Applicability#Md
9.94112
Fda Maximum Daily Dose (Fdamdd)
0.034
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
6.92338
Admet Ext Ppb Applicability#Mdpvalue
0.917657
Molecular Fractional Polar Surface Area
0.257
Admet Ext Hepatotoxic Applicability#Md
9.47167
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.976913
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.242298
Quantitative Estimate Of Drug Likeness（Qed）
0.796