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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31780
- Core Entity Id
- 38515
- Source Entity Count
- 1
- Preferred Name
- Retusin
- Name En
- Pubchem Id
- 5352005
- Smiles Canonical
- COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
- Molecular Formula
- C19H18O7
- Molecular Weight
- 358.3460
- Inchikey
- HHGPYJLEJGNWJA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC
- Cas Id
- 480-86-4
- Ob Score
- 25.4450
- Mol Logp
- 3.2000
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7490
- Polar Surface Area
- 83.4500
- Molecular Volume
- 276.4500
- Alogp
- 2.5330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Retusin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Retusin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Retusin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Retusin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
retusin
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
1245-15-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1245-15-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-3,7,3',4'-tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3,7,3',4'-tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-61837
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-61837
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3,7,3',4'-tetramethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin-3,7,3',4'-tetramethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Retusin (Ariocarpus)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Retusin (Ariocarpus)
Role
alias
Source
HERB_v2
Preferred
No
Name
Retusine (Ariocarpus)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Retusine (Ariocarpus)
Role
alias
Source
HERB_v2
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
retusine
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
广霍香Pogostemon cablin1245-15-42-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one5-hydroxy-3,7,3',4'-tetramethoxyflavoneNSC-61837Quercetin 3,7,3',4'-tetramethyl etherQuercetin-3,7,3',4'-tetramethyl etherRetusin (Ariocarpus)Retusine (Ariocarpus)16.化湿药(9-9)dampness-resolving medicinalretusine
Cross References
Trusted external identifiers retained for this final record.
Cas
480-86-4
Herb
HBIN042142HBIN016336
Npass
NPC236769
Tcmid
141118653
Tcmsp
MOL005910
Sym Map
SMIT07602
Pub Chem
5352005
Tcmbank
TCMBANKIN006192TCMBANKIN061482TCMBANKIN035785
Itcmdb Generated
ITX-INGREDIENT-28FC60DA2384ITX-INGREDIENT-9A388CC56F89ITX-INGREDIENT-74C49BC983F5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.56544
Jx
2.05429
Jy
2.1907
Bic
0.68965
Cic
1.13499
Phi
5.28333
Sic
0.75853
Log D
2.531
Sc 0
26
Sc 1
28
Sc 2
40
Type
Other ingredients
Alog P
2.533
Chi 0
18.8446
Chi 1
12.5319
Chi 2
10.801
In Ch I
InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3
Mol Wt
358.3460000000001
Pmi X
211.417
Cas Id
480-86-4
Energy
38.91
Sc 3 C
10
Sc 3 P
57
Smiles
c1(OC([H])([H])[H])c([H])c(C2=C(OC([H])([H])[H])C(=O)c3c(c([H])c(OC([H])([H])[H])c([H])c3O[H])O2)c([H])c([H])c1OC([H])([H])[H]
Zagreb
136
37 Flag
37
Chi 3 C
1.68221
Chi 3 P
9.83334
Chi V 0
14.7835
Chi V 1
7.6782
Chi V 2
5.38298
C Count
19
Kappa 1
20.727
Kappa 2
9
Kappa 3
4.07756
Mol Log P
3.200000000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
94.504
Chi 3 Ch
0
Dipole X
-0.10518
Dipole Y
2.06902
Dipole Z
5e-05
Iac Mean
1.47259
In Ch Ikey
HHGPYJLEJGNWJA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.44525.44544205
Suppress
0
Tcm Name
广霍香
Admet Bbb
-0.681
Chi V 3 C
0.60829
Chi V 3 P
3.99196
Es Sum D O
12.809
Es Sum T N
0
E Adj Equ
372.738
E Adj Mag
505.754
Hba Count
6
Hbd Count
1
Iac Total
64.7942
Jurs Rasa
0.73831
Jurs Rncg
0.14782
Jurs Rncs
5.86051
Jurs Rpcg
0.17956
Jurs Rpcs
1.34444
Jurs Rpsa
0.26168
Jurs Sasa
537.149
Jurs Tasa
396.586
Jurs Tpsa
140.563
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
100.948
Shadow Xz
40.6821
Shadow Yz
30.7323
Shadow Nu
4.22103
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/16.化湿药(9-9)/广霍香/structure/retusin.mol2
Chi V 3 Ch
0
Dipole Mag
2.07169
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
10.163
Es Sum Ss O
26.792
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.4025
Kappa 2 Am
7.46454
Kappa 3 Am
3.22732
Num Hdonors
1
Num Chains
7
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
7.953
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.887
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.304
Es Sum S Ch3
5.863
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
106.277
Jurs Dpsa 3
64.4553
Jurs Fnsa 1
0.40107
Jurs Fnsa 2
-0.97657
Jurs Fnsa 3
-0.08749
Jurs Fpsa 1
0.59892
Jurs Fpsa 2
0.74531
Jurs Fpsa 3
0.0325
Jurs Pnsa 1
215.436
Jurs Pnsa 2
-524.563
Jurs Pnsa 3
-46.994
Jurs Ppsa 1
321.713
Jurs Ppsa 3
17.4613
Jurs Wnsa 1
115.721
Jurs Wnsa 2
-281.769
Jurs Wnsa 3
-25.2428
Jurs Wpsa 1
172.808
Jurs Wpsa 3
9.37933
Num Pi Bonds
0
Tcm Name En
Pogostemon cablin
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
82.766
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
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
7
Num H Donors
1
Admet Alog P98
2.533
Admet Ext Ppb
0.49181
Drug Likeness
0.749
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.62325
Shadow Xyfrac
0.64141
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.82424
Strain Energy
36.14
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
358.105
Molecular Sasa
556.631
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.355
Shadow Ylength
10.9637
Shadow Zlength
3.40081
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC
Molecular Savol
490.892
Molecule Weight
358.37
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.87048
Admet Solubility
-3.734
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC
Herb Alias Names
1245-15-4Quercetin-3,7,3',4'-tetramethyl etherRetusin (Ariocarpus)Retusine (Ariocarpus)Quercetin 3,7,3',4'-tetramethyl ether2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one5-hydroxy-3,7,3',4'-tetramethoxyflavoneNSC-61837Retusin(Ariocarpus)
Minimized Energy
2.77
Molecular Volume
276.45
Molecular Weight
358.342
Num Macro Chains
0
Molecular Formula
C19H18O7
Molecular Formula
C19H18O7
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
109.146
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.494
Admet Ext Hepatotoxic
1.38245
Admet Unknown Alog P98
0
Molecular Surface Area
365.36
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
7
Molecular Polar Surface Area
83.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.196
Admet Ext Ppb Applicability#Md
10.783
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.97043
Admet Ext Ppb Applicability#Mdpvalue
0.599643
Molecular Fractional Polar Surface Area
0.228
Admet Ext Hepatotoxic Applicability#Md
10.2895
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.122042
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.046145