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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19569
- Core Entity Id
- 24934
- Source Entity Count
- 1
- Preferred Name
- Futoquinol
- Name En
- Pubchem Id
- 5281817
- Smiles Canonical
- C=CCC1=C[C@@](OC)(/C(C)=C/c2ccc3c(c2)OCO3)C(OC)=CC1=O
- Molecular Formula
- C21H22O5
- Molecular Weight
- 354.4020
- Inchikey
- AOZTYYBGNNXAOI-NTEUORMPSA-N
- Inchi
- InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+
- Isomeric Smiles
- C/C(=C\C1=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC
- Cas Id
- 28178-92-9
- Ob Score
- 59.8340
- Mol Logp
- 3.8193
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7270
- Polar Surface Area
- 53.9900
- Molecular Volume
- 291.2000
- Alogp
- 3.4870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Futoquinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Futoquinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Futoquinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Futoquinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
futoquinol
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
2,5-Cyclohexadien-1-one, 4-(2-(1,3-benzodioxol-5-yl)-1-methylethenyl)-4,5-dimethoxy-2-(2-propenyl)-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Cyclohexadien-1-one, 4-(2-(1,3-benzodioxol-5-yl)-1-methylethenyl)-4,5-dimethoxy-2-(2-propenyl)-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
28178-92-9
Role
alias
Source
HERB_v2
Preferred
No
Name
28178-92-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(E)-1-(1,3-benzodioxol-5-yl)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
4-[(E)-1-(1,3-benzodioxol-5-yl)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
AC1NQZ5C
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQZ5C
Role
alias
Source
HERB_v2
Preferred
No
Name
AOZTYYBGNNXAOI-NTEUORMPSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
AOZTYYBGNNXAOI-NTEUORMPSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10574
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10574
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5203
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5203
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL498296
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL498296
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001110595
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001110595
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
Name
海风藤;山蒟;掌叶胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI FENG TENG;SHAN JU;ZHANG YE HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kadsura Pepper;Hance Pepper;Camphortreeleaf Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海风藤Piper kadsura2,5-Cyclohexadien-1-one, 4-(2-(1,3-benzodioxol-5-yl)-1-methylethenyl)-4,5-dimethoxy-2-(2-propenyl)-, (E)-28178-92-94-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-oneAC1NQZ5CAOZTYYBGNNXAOI-NTEUORMPSA-NC10574CHEBI:5203CHEMBL498296DTXSID00111059515.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海风藤;山蒟;掌叶胡椒HAI FENG TENG;SHAN JU;ZHANG YE HU JIAOKadsura Pepper;Hance Pepper;Camphortreeleaf Pepper
Cross References
Trusted external identifiers retained for this final record.
Cas
28178-92-9
Herb
HBIN026948
Npass
NPC256167
Tcmid
8039
Tcmsp
MOL000336
Sym Map
SMIT00030
Tcm Id
4227
Pub Chem
5281817
Tcmbank
TCMBANKIN013597TCMBANKIN054042
Etcm Ingredient
Futoquinol
Itcmdb Generated
ITX-INGREDIENT-300FAB1C1D50ITX-INGREDIENT-6E73381683B0ITX-INGREDIENT-E4B3A662C618
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.05602
Jx
1.97727
Jy
2.07042
Bic
0.78454
Cic
0.64441
Phi
5.34113
Sic
0.8629
Log D
3.487
Sc 0
26
Sc 1
28
Sc 2
40
Type
Other ingredients
Alog P
3.487
Chi 0
18.7338
Chi 1
12.5344
Chi 2
10.9246
In Ch I
InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+
Mol Wt
354.4020000000001
Pmi X
177.228
Cas Id
28178-92-9
Energy
44.83
Sc 3 C
11
Sc 3 P
56
Smiles
C1(=O)C([H])=C(OC([H])([H])[H])[C@@](\C(\C([H])([H])[H])=C([H])\c(c([H])c([H])c(c2OC3([H])[H])O3)c2[H])(OC([H])([H])[H])C([H])=C1C([H])([H])C([H])=C([H])[H]
Zagreb
136
37 Flag
37
Chi 3 C
1.81266
Chi 3 P
9.79344
Chi V 0
15.204
Chi V 1
8.3046
Chi V 2
6.11916
C Count
21
Kappa 1
20.727
Kappa 2
9
Kappa 3
4.22448
Mol Log P
3.819300000000003
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.469
Chi 3 Ch
0
Dipole X
-1.01538
Dipole Y
-3.14301
Dipole Z
0.64702
Iac Mean
1.37755
In Ch Ikey
AOZTYYBGNNXAOI-NTEUORMPSA-N
Is Chiral
0
Ob Score
59.83459.83427043
Suppress
0
Tcm Name
海风藤
Admet Bbb
0.085
Chi V 3 C
0.81937
Chi V 3 P
4.59398
Es Sum D O
12.288
Es Sum T N
0
E Adj Equ
372.738
E Adj Mag
505.754
Hba Count
5
Hbd Count
0
Iac Total
66.1224
Jurs Rasa
0.79828
Jurs Rncg
0.17173
Jurs Rncs
2.31854
Jurs Rpcg
0.2026
Jurs Rpcs
1.27227
Jurs Rpsa
0.20171
Jurs Sasa
565.174
Jurs Tasa
451.171
Jurs Tpsa
114.004
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
91.9133
Shadow Xz
65.5113
Shadow Yz
47.5737
Shadow Nu
2.21186
Tcm Name2
Piper kadsura
V Adj Equ
278.585
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/futoquinol.mol2
Reference
6, 130, 191, 1578
Chi V 3 Ch
0
Dipole Mag
3.36572
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
22.126
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.4802
Kappa 2 Am
7.51452
Kappa 3 Am
3.3767
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.726
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.381
Es Sum Aas N
0
Es Sum D Ch2
3.721
Es Sum Dds N
0
Es Sum Ds Ch
6.982
Es Sum Dss C
1.861
Es Sum S Ch3
5.076
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-165.207
Jurs Dpsa 3
64.551
Jurs Fnsa 1
0.64615
Jurs Fnsa 2
-1.3654
Jurs Fnsa 3
-0.08729
Jurs Fpsa 1
0.35384
Jurs Fpsa 2
0.32111
Jurs Fpsa 3
0.02693
Jurs Pnsa 1
365.191
Jurs Pnsa 2
-771.689
Jurs Pnsa 3
-49.3287
Jurs Ppsa 1
199.984
Jurs Ppsa 3
15.2223
Jurs Wnsa 1
206.396
Jurs Wnsa 2
-436.139
Jurs Wnsa 3
-27.8793
Jurs Wpsa 1
113.026
Jurs Wpsa 3
8.60323
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
0.698
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.948
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.487
Admet Ext Ppb
3.44388
Drug Likeness
0.727
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
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
16
Organic Count
26
Rad Of Gyration
4.35654
Shadow Xyfrac
0.52599
Shadow Xzfrac
0.58333
Shadow Yzfrac
0.60218
Strain Energy
26.93
Es Count Ss Ch2
2
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
354.147
Molecular Sasa
571.588
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7608
Shadow Ylength
11.0871
Shadow Zlength
7.12559
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=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC
Molecular Savol
502.258
Molecule Weight
354.43
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.65933
Admet Solubility
-4.638
Canonical Smiles
CC(=CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC
Herb Alias Names
28178-92-9CHEBI:5203CHEMBL4982964-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-oneC105742,5-Cyclohexadien-1-one, 4-(2-(1,3-benzodioxol-5-yl)-1-methylethenyl)-4,5-dimethoxy-2-(2-propenyl)-, (E)-AC1NQZ5CAOZTYYBGNNXAOI-NTEUORMPSA-NDTXSID001110595
Minimized Energy
17.9
Molecular Weight
354.150
Molecular Volume
291.2
Molecular Weight
354.396
Molecule Formula
C21H22O5
Num Macro Chains
0
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
6
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.856
Admet Ext Hepatotoxic
-6.29611
Admet Unknown Alog P98
0
Molecular Surface Area
373.7
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
0.118
Admet Ext Ppb Applicability#Md
13.1213
Fda Maximum Daily Dose (Fdamdd)
0.751
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.2258
Admet Ext Ppb Applicability#Mdpvalue
0.003674
Molecular Fractional Polar Surface Area
0.144
Admet Ext Hepatotoxic Applicability#Md
14.1445
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.727