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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36644
- Core Entity Id
- 43925
- Source Entity Count
- 1
- Preferred Name
- Wallichinin
- Name En
- Pubchem Id
- 5315280
- Smiles Canonical
- C=CCC1=C[C@@](OC)(/C(C)=C/c2ccc(OC)c(OC)c2)C(OC)=CC1=O
- Molecular Formula
- C22H26O5
- Molecular Weight
- 370.4450
- Inchikey
- VKYZYTYFGUQBLS-RVDMUPIBSA-N
- Inchi
- InChI=1S/C22H26O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-14H,1,8H2,2-6H3/b15-11+
- Isomeric Smiles
- C/C(=C\C1=CC(=C(C=C1)OC)OC)/C2(C=C(C(=O)C=C2OC)CC=C)OC
- Cas Id
- 125292-97-9
- Ob Score
- 61.6410
- Mol Logp
- 4.1078
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.6450
- Polar Surface Area
- 53.9900
- Molecular Volume
- 314.8700
- Alogp
- 3.6860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wallichinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wallichinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wallichinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wallichinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wallichinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
wallichinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
wallichinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
wallichinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper kadsura
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Piper kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
125292-97-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
125292-97-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Cyclohexadien-1-one, 4-[2-(3,4-dimethoxyphenyl)-1-methylethenyl]-4,5-dimethoxy-2-(2-propen-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Cyclohexadien-1-one, 4-[2-(3,4-dimethoxyphenyl)-1-methylethenyl]-4,5-dimethoxy-2-(2-propen-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948274
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948274
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762639
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762639
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL609160
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL609160
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8769
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8769
Role
alias
Source
HERB_v2
Preferred
No
Name
Wallichinine D
Role
alias
Source
HERB_v2
Preferred
No
Name
Wallichinine D
Role
alias
Source
itcmdb_public
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Wallichinine海风藤Piper kadsura125292-97-92,5-Cyclohexadien-1-one, 4-[2-(3,4-dimethoxyphenyl)-1-methylethenyl]-4,5-dimethoxy-2-(2-propen-1-yl)-4-[(E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-oneAKOS032948274AKOS040762639CHEMBL609160FS-8769Wallichinine D15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
125292-97-9
Herb
HBIN048187HBIN048188
Npass
NPC268317
Tcmid
22612
Tcmsp
MOL000334
Sym Map
SMIT02957
Tcm Id
129
Pub Chem
5315280
Tcmbank
TCMBANKIN026823TCMBANKIN048277
Etcm Ingredient
wallichinine
Itcmdb Generated
ITX-INGREDIENT-642C006FAC08
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76396
Jx
2.46844
Jy
2.58469
Bic
0.72805
Cic
0.99092
Phi
7.04527
Sic
0.79159
Log D
3.686
Sc 0
27
Sc 1
28
Sc 2
39
Type
Other ingredients
Alog P
3.686
Chi 0
20.0267
Chi 1
12.9486
Chi 2
10.8102
In Ch I
InChI=1S/C22H26O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-14H,1,8H2,2-6H3/b15-11+
Mol Wt
370.4450000000002
Pmi X
164.883
Cas Id
125292-97-9
Energy
31.62
Sc 3 C
11
Sc 3 P
54
Smiles
C1(=O)C([H])=C(OC([H])([H])[H])[C@@](\C(\C([H])([H])[H])=C([H])\c2c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])(OC([H])([H])[H])C([H])=C1C([H])([H])C([H])=C([H])[H]
Zagreb
134
37 Flag
37
Chi 3 C
1.81266
Chi 3 P
9.69237
Chi V 0
16.4969
Chi V 1
8.54374
Chi V 2
6.12088
C Count
22
Kappa 1
23.2806
Kappa 2
10.6838
Kappa 3
5.1358
Mol Log P
4.107800000000004
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
108.628
Chi 3 Ch
0
Dipole X
1.00834
Dipole Y
-0.05541
Dipole Z
-0.01209
Iac Mean
1.3519
In Ch Ikey
VKYZYTYFGUQBLS-RVDMUPIBSA-N
Is Chiral
0
Ob Score
61.64161.64104661.64104604
Suppress
0
Tcm Name
海风藤
Admet Bbb
0.146
Chi V 3 C
0.81937
Chi V 3 P
4.60495
Es Sum D O
12.314
Es Sum T N
0
E Adj Equ
366.423
E Adj Mag
490.261
Hba Count
5
Hbd Count
0
Iac Total
71.6512
Jurs Rasa
0.84813
Jurs Rncg
0.16687
Jurs Rncs
2.14564
Jurs Rpcg
0.22247
Jurs Rpcs
1.50455
Jurs Rpsa
0.15186
Jurs Sasa
598.307
Jurs Tasa
507.447
Jurs Tpsa
90.8599
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
100.919
Shadow Xz
70.0336
Shadow Yz
43.2186
Shadow Nu
2.59172
Tcm Name2
Piper kadsura
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/海风藤/Piper kadsura/structure/wallichinine.mol2
Chi V 3 Ch
0
Dipole Mag
1.00994
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
0
Es Sum Ss O
22.013
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.9953
Kappa 2 Am
9.06021
Kappa 3 Am
4.17129
Num Hdonors
0
Num Chains
8
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
5.643
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.199
Es Sum Aas N
0
Es Sum D Ch2
3.723
Es Sum Dds N
0
Es Sum Ds Ch
6.954
Es Sum Dss C
1.822
Es Sum S Ch3
8.251
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-45.6945
Jurs Dpsa 3
55.7798
Jurs Fnsa 1
0.53818
Jurs Fnsa 2
-1.17037
Jurs Fnsa 3
-0.07192
Jurs Fpsa 1
0.46181
Jurs Fpsa 2
0.38165
Jurs Fpsa 3
0.02131
Jurs Pnsa 1
322.001
Jurs Pnsa 2
-700.239
Jurs Pnsa 3
-43.029
Jurs Ppsa 1
276.306
Jurs Ppsa 3
12.7508
Jurs Wnsa 1
192.655
Jurs Wnsa 2
-418.957
Jurs Wnsa 3
-25.7445
Jurs Wpsa 1
165.316
Jurs Wpsa 3
7.62885
Num Pi Bonds
0
Tcm Name En
Piper kadsura
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
53.021
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.459
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.965
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.686
Admet Ext Ppb
2.76997
Drug Likeness
0.645
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
4
Es Count S Ch3
5
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
5
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
3.43328
Shadow Xyfrac
0.62004
Shadow Xzfrac
0.56634
Shadow Yzfrac
0.68819
Strain Energy
23.09
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
370.178
Molecular Sasa
610.474
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.9021
Shadow Ylength
9.09159
Shadow Zlength
6.90743
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C(=C\C1=CC(=C(C=C1)OC)OC)/C2(C=C(C(=O)C=C2OC)CC=C)OC
Molecular Savol
533.525
Molecule Weight
370.48
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.20098
Admet Solubility
-4.476
Canonical Smiles
CC(=CC1=CC(=C(C=C1)OC)OC)C2(C=C(C(=O)C=C2OC)CC=C)OC
Minimized Energy
8.53
Molecular Weight
370.180
Molecular Volume
314.87
Molecular Weight
370.439370.44
Num Macro Chains
0
Molecular Formula
C22H26O5
Molecular Formula
C22H26O5
Molecular Formula
C22H26O5
Num Rotatable Bonds
8
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.652
Admet Ext Hepatotoxic
-8.342
Admet Unknown Alog P98
0
Molecular Surface Area
418.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
53.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.11
Admet Ext Ppb Applicability#Md
13.2926
Fda Maximum Daily Dose (Fdamdd)
0.433
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5295
Admet Ext Ppb Applicability#Mdpvalue
0.001964
Molecular Fractional Polar Surface Area
0.128
Admet Ext Hepatotoxic Applicability#Md
13.1011
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.645