ITCMDBv1
IngredientID 45000

2-(3'-allyl-2',6'-dimethoxy-phenyloxy)-1-acetoxy-(3,4-dimethoxy-phenyl)-propyl ester

C24H30O7

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
45000
Core Entity Id
88011
Source Entity Count
1
Preferred Name
2-(3'-allyl-2',6'-dimethoxy-phenyloxy)-1-acetoxy-(3,4-dimethoxy-phenyl)-propyl ester
Name En
Pubchem Id
163011782
Smiles Canonical
C=CCc1ccc(OC)c(O[C@H](C)[C@H](OC(C)=O)c2ccc(OC)c(OC)c2)c1OC
Molecular Formula
C24H30O7
Molecular Weight
430.4910
Inchikey
UUAVCSCWNKVAGM-QRQCRPRQSA-N
Inchi
InChI=1S/C24H30O7/c1-8-9-17-10-13-20(27-5)24(23(17)29-7)30-15(2)22(31-16(3)25)18-11-12-19(26-4)21(14-18)28-6/h8,10-15,22H,1,9H2,2-7H3/t15-,22+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
4.5850
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
12
Drug Likeness
Polar Surface Area
72.4500
Molecular Volume
370.4300
Alogp
4.5850

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-(3'-allyl-2',6'-dimethoxy-phenyloxy)-1-acetoxy-(3,4-dimethoxy-phenyl)-propyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3'-allyl-2',6'-dimethoxy-phenyloxy)-1-acetoxy-(3,4-dimethoxy-phenyl)-propyl ester
Role
preferred
Source
ETCM_v2
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
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.

海风藤Piper kadsura15.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.

Tcmbank
TCMBANKIN016980
Etcm Ingredient
2-(3'-allyl-2',6'-dimethoxy-phenyloxy)-1-acetoxy-(3,4-dimethoxy-phenyl)-propyl ester
Itcmdb Generated
ITX-INGREDIENT-97E8FC5EA6BFITX-INGREDIENT-B25BDB0F7D21

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.70403
Jx
2.36103
Jy
2.51735
Bic
0.69599
Cic
1.25015
Phi
9.51266
Sic
0.74765
Log D
4.585
Sc 0
31
Sc 1
32
Sc 2
43
Alog P
4.585
Chi 0
22.9659
Chi 1
14.8913
Chi 2
12.4466
Pmi X
416.907
Energy
63.46
Sc 3 C
10
Sc 3 P
57
Smiles
c1(O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])c(c([H])c([H])c2OC([H])([H])[H])c([H])c2OC([H])([H])[H])c(OC([H])([H])[H])c(C([H])([H])C([H])=C([H])[H])c([H])c([H])c1OC([H])([H])[H]
Zagreb
150
37 Flag
37
Chi 3 C
1.88553
Chi 3 P
10.2775
Chi V 0
18.8908
Chi V 1
9.80139
Chi V 2
6.74954
C Count
24
Kappa 1
27.2461
Kappa 2
13.6452
Kappa 3
7.23915
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
116.806
Chi 3 Ch
0
Dipole X
7.43302
Dipole Y
-0.85516
Dipole Z
-0.19582
Iac Mean
1.39143
Is Chiral
0
Tcm Name
海风藤
Admet Bbb
0.142
Chi V 3 C
0.76458
Chi V 3 P
4.705
Es Sum D O
11.853
Es Sum T N
0
E Adj Equ
426.051
E Adj Mag
552.659
Hba Count
7
Hbd Count
0
Iac Total
84.8777
Jurs Rasa
0.86897
Jurs Rncg
0.12661
Jurs Rncs
0.27131
Jurs Rpcg
0.21077
Jurs Rpcs
0.96723
Jurs Rpsa
0.13102
Jurs Sasa
643.439
Jurs Tasa
559.133
Jurs Tpsa
84.3057
Num Atoms
31
Num Bonds
32
Num Rings
2
Shadow Xy
123.34
Shadow Xz
63.1853
Shadow Yz
47.5816
Shadow Nu
2.91706
Tcm Name2
Piper kadsura
V Adj Equ
339.324
V Adj Mag
384
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/2-(3'-allyl-2',6'-dimethoxy-phenyloxy)-1-acetoxy-(3,4-dimethoxy-phenyl)-propyl ester.mol2
Chi V 3 Ch
0
Dipole Mag
7.48462
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
33.647
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.8756
Kappa 2 Am
11.8547
Kappa 3 Am
6.07213
Num Chains
9
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
9.018
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.158
Es Sum Aas N
0
Es Sum D Ch2
3.788
Es Sum Dds N
0
Es Sum Ds Ch
1.78
Es Sum Dss C
-0.436
Es Sum S Ch3
9.383
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
0.46996
Jurs Dpsa 3
55.0828
Jurs Fnsa 1
0.49963
Jurs Fnsa 2
-1.36737
Jurs Fnsa 3
-0.06064
Jurs Fpsa 1
0.50036
Jurs Fpsa 2
0.61328
Jurs Fpsa 3
0.02496
Jurs Pnsa 1
321.484
Jurs Pnsa 2
-879.815
Jurs Pnsa 3
-39.0174
Jurs Ppsa 1
321.954
Jurs Ppsa 3
16.0654
Jurs Wnsa 1
206.856
Jurs Wnsa 2
-566.107
Jurs Wnsa 3
-25.1053
Jurs Wpsa 1
207.158
Jurs Wpsa 3
10.3371
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
70.881
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.598
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.294
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
4.585
Admet Ext Ppb
-2.73207
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
6
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 Fragments
1
Num Hydrogens
30
Num Ring Bonds
12
Organic Count
31
Rad Of Gyration
3.5873
Shadow Xyfrac
0.58319
Shadow Xzfrac
0.61149
Shadow Yzfrac
0.65628
Strain Energy
50.96
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
430.199
Molecular Sasa
691.128
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.3614
Shadow Ylength
12.1817
Shadow Zlength
5.95166
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
1
Molecular Savol
602.403
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.95182
Admet Solubility
-4.832
Minimized Energy
12.5
Molecular Weight
430.200
Molecular Volume
370.43
Molecular Weight
430.491
Num Macro Chains
0
Molecular Formula
C24H30O7
Molecular Formula
C24H30O7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
12
Molecular Polar Sasa
79.6748
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-6.151
Admet Ext Hepatotoxic
-7.51329
Admet Unknown Alog P98
0
Molecular Surface Area
480.37
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
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
72.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.115
Admet Ext Ppb Applicability#Md
10.5727
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.5417
Admet Ext Ppb Applicability#Mdpvalue
0.702635
Molecular Fractional Polar Surface Area
0.15
Admet Ext Hepatotoxic Applicability#Md
9.62993
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.185844
Quantitative Estimate Of Drug Likeness（Qed）
0.383