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Herb: 5Ingredient: 1Target: 8Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28882
- Core Entity Id
- 35290
- Source Entity Count
- 1
- Preferred Name
- Pachyrhizin
- Name En
- Pubchem Id
- 101277
- Smiles Canonical
- COc1cc2c(cc1-c1cc3cc4ccoc4cc3oc1=O)OCO2
- Molecular Formula
- C19H12O6
- Molecular Weight
- 336.2990
- Inchikey
- PENSQRMNZZWMGV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1C3=CC4=C(C=C5C(=C4)C=CO5)OC3=O)OCO2
- Cas Id
- Ob Score
- Mol Logp
- 3.9435
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5160
- Polar Surface Area
- 67.1300
- Molecular Volume
- 238.3800
- Alogp
- 3.4330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pachyrhizin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pachyrhizin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pachyrhizin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pachyrhizin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pachyrhizin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
地瓜子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI GUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wayaka Yambean Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
10091-01-7
Role
alias
Source
HERB_v2
Preferred
No
Name
10091-01-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3F597EPM0S
Role
alias
Source
HERB_v2
Preferred
No
Name
3F597EPM0S
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-Methoxy-4,5-methylenedioxyphenyl)-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-Methoxy-4,5-methylenedioxyphenyl)-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-404570
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-404570
Role
alias
Source
HERB_v2
Preferred
No
Name
Neorautone
Role
alias
Source
HERB_v2
Preferred
No
Name
Neorautone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pachyrrhizin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pachyrrhizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
pachyrhizin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
地瓜子DI GUA ZIWayaka Yambean Seed10091-01-73F597EPM0S6-(2-Methoxy-4,5-methylenedioxyphenyl)-7H-furo[3,2-g][1]benzopyran-7-one6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo(3,2-g)(1)benzopyran-7-one6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-NSC-404570NeorautonePachyrrhizin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038559HBIN038561
Npass
NPC72455
Tcmid
1648825383
Sym Map
SMIT25969
Pub Chem
101277
Tcmbank
TCMBANKIN005322TCMBANKIN061891
Etcm Ingredient
Pachyrhizin
Itcmdb Generated
ITX-INGREDIENT-C39070AF9A57ITX-INGREDIENT-DFB31178D0CCITX-INGREDIENT-F801C24E8B9E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92385
Jx
1.62663
Jy
1.71828
Bic
0.74239
Cic
0.71999
Phi
3.12711
Sic
0.84495
Log D
3.433
Sc 0
25
Sc 1
29
Sc 2
43
Type
Other ingredients
Alog P
3.433
Chi 0
16.9659
Chi 1
12.2247
Chi 2
11.3098
In Ch I
InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3
Mol Wt
336.2990000000001
Pmi X
126.513
Energy
76.54
Sc 3 C
10
Sc 3 P
62
Smiles
c12c(OC([H])([H])O1)c([H])c(C3=C([H])c(c([H])c(c([H])c([H])o4)c4c5[H])c5OC3=O)c(OC([H])([H])[H])c2[H]
Zagreb
144
Chi 3 C
1.67453
Chi 3 P
10.3512
Chi V 0
13.198
Chi V 1
7.65892
Chi V 2
5.70174
Kappa 1
17.1225
Kappa 2
6.86641
Kappa 3
3.02185
Mol Log P
3.943500000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
87.071
Chi 3 Ch
0
Dipole X
-0.50215
Dipole Y
2.09583
Dipole Z
-5e-05
Iac Mean
1.44621
In Ch Ikey
PENSQRMNZZWMGV-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
地瓜子
Admet Bbb
-0.13
Chi V 3 C
0.64729
Chi V 3 P
4.29211
Es Sum D O
12.551
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
6
Hbd Count
0
Iac Total
53.5098
Jurs Rasa
0.70448
Jurs Rncg
0.17793
Jurs Rncs
1.48709
Jurs Rpcg
0.26294
Jurs Rpcs
2.47678
Jurs Rpsa
0.29551
Jurs Sasa
498.147
Jurs Tasa
350.938
Jurs Tpsa
147.209
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
91.2929
Shadow Xz
46.4598
Shadow Yz
26.7252
Shadow Nu
4.78717
Tcm Name2
DI GUA ZI
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/6564.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.15515
Es Sum Aa N
0
Es Sum Aa O
5.355
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
21.688
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5627
Kappa 2 Am
5.36836
Kappa 3 Am
2.23781
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.534
Es Sum Aa Nh
0
Es Sum Aaa C
1.605
Es Sum Aas C
3.528
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.785
Es Sum Dss C
-0.069
Es Sum S Ch3
1.54
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
45.77
Jurs Dpsa 3
63.3486
Jurs Fnsa 1
0.45405
Jurs Fnsa 2
-0.88954
Jurs Fnsa 3
-0.08803
Jurs Fpsa 1
0.54594
Jurs Fpsa 2
0.61979
Jurs Fpsa 3
0.03913
Jurs Pnsa 1
226.189
Jurs Pnsa 2
-443.12
Jurs Pnsa 3
-43.8515
Jurs Ppsa 1
271.959
Jurs Ppsa 3
19.4971
Jurs Wnsa 1
112.675
Jurs Wnsa 2
-220.739
Jurs Wnsa 3
-21.8445
Jurs Wpsa 1
135.475
Jurs Wpsa 3
9.71244
Num Pi Bonds
0
Tcm Name En
Wayaka Yambean Seed
Admet Psa 2 D
65.575
Es Count Aa N
0
Es Count Aa O
1
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
0.145
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
6
Num H Donors
0
Admet Alog P98
3.433
Admet Ext Ppb
1.37465
Drug Likeness
0.516
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
1
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
25
Organic Count
25
Rad Of Gyration
4.31168
Shadow Xyfrac
0.57441
Shadow Xzfrac
0.83875
Shadow Yzfrac
0.80498
Strain Energy
45.99
Es Count Ss Ch2
1
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
336.063
Molecular Sasa
508.165
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.284
Shadow Ylength
9.75999
Shadow Zlength
3.40158
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=C(C=C1C3=CC4=C(C=C5C(=C4)C=CO5)OC3=O)OCO2
Molecular Savol
454.883
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.4514
Admet Solubility
-5.455
Canonical Smiles
COC1=CC2=C(C=C1C3=CC4=C(C=C5C(=C4)C=CO5)OC3=O)OCO2
Herb Alias Names
PachyrrhizinNeorautone10091-01-76-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one3F597EPM0S7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-NSC-4045706-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo(3,2-g)(1)benzopyran-7-one6-(2-Methoxy-4,5-methylenedioxyphenyl)-7H-furo[3,2-g][1]benzopyran-7-one
Minimized Energy
30.55
Molecular Weight
336.060
Molecular Volume
238.38
Molecular Weight
336.295
Num Macro Chains
0
Molecular Formula
C19H12O6
Molecular Formula
C19H12O6
Molecular Formula
C19H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
84.3521
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.362
Admet Ext Hepatotoxic
3.46188
Admet Unknown Alog P98
0
Molecular Surface Area
302.56
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
6
Molecular Polar Surface Area
67.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.165
Admet Ext Ppb Applicability#Md
11.6401
Fda Maximum Daily Dose (Fdamdd)
0.917
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.403
Admet Ext Ppb Applicability#Mdpvalue
0.195241
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
9.63403
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.184504
Quantitative Estimate Of Drug Likeness（Qed）
0.516