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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10587
- Core Entity Id
- 14930
- Source Entity Count
- 1
- Preferred Name
- Americanin a
- Name En
- Pubchem Id
- 131751085
- Smiles Canonical
- C1=CC2=C(C=C1C=CC=O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO
- Molecular Formula
- C18H16O6
- Molecular Weight
- 328.3200
- Inchikey
- NTXXGPYGMQQSML-OWOJBTEDSA-N
- Inchi
- InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+
- Isomeric Smiles
- C1=CC2=C(C=C1/C=C/C=O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO
- Cas Id
- 69506-79-2
- Ob Score
- 46.7057
- Mol Logp
- 2.1833
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4520
- Polar Surface Area
- 96.2200
- Molecular Volume
- 249.3600
- Alogp
- 2.3520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Americanin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Americanin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Americanin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Americanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Americanin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
americanin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
美商陆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI SHANG LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Pokeweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenal, 3-(2-(3,4-dihydroxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenal, 3-(2-(3,4-dihydroxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
69506-79-2
Role
alias
Source
HERB_v2
Preferred
No
Name
69506-79-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174395
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174395
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-605545
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC605545
Role
alias
Source
HERB_v2
Preferred
No
Name
americanin a
Role
alias
Source
TCMBank
Preferred
No
Name
Isoamericanin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoamericanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoamericanin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(alphaE,2R)-2alpha-(3,4-Dihydroxyphenyl)-3beta-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-propenal
Role
alias
Source
TCMBank
Preferred
No
Name
109063-85-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2alpha-(Hydroxymethyl)-3beta-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin 7-acrylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:174397
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201317133
Role
alias
Source
HERB_v2
Preferred
No
Name
商陆;美商陆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phytolacca AmericanaMEI SHANG LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pokeberry root;American Pokeweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
美商陆MEI SHANG LUAmerican Pokeweed(E)-3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal2-Propenal, 3-(2-(3,4-dihydroxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-69506-79-2CHEBI:174395NSC-605545NSC605545Isoamericanin A(E)-3-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal(alphaE,2R)-2alpha-(3,4-Dihydroxyphenyl)-3beta-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-propenal109063-85-62alpha-(Hydroxymethyl)-3beta-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin 7-acrylaldehydeCHEBI:174397DTXSID201317133商陆;美商陆Phytolacca AmericanaMEI SHANG LUPokeberry root;American Pokeweed3.泻下药(13-13)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
69506-79-2
Herb
HBIN015843HBIN030399
Npass
NPC106389
Tcmid
103411206
Tcmsp
MOL009537
Sym Map
SMIT10656SMIT15974
Pub Chem
131751085445753825459018113249121317514099883885
Tcmbank
TCMBANKIN040635TCMBANKIN033448TCMBANKIN056568
Etcm Ingredient
americanin AIsoamericanin A
Itcmdb Generated
ITX-INGREDIENT-52E34E44CFC9ITX-INGREDIENT-29BCE718C2AEITX-INGREDIENT-86CB0ED0BF7B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75162
Jx
1.85745
Jy
1.95136
Bic
0.73742
Cic
0.83333
Phi
4.84283
Sic
0.81824
Log D
2.236
Sc 0
24
Sc 1
26
Sc 2
36
Type
Other ingredients
Alog P
2.352
Chi 0
17.1041
Chi 1
11.6177
Chi 2
10.1728
In Ch I
InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+
Mol Wt
328.32
Pmi X
145.019
Cas Id
69506-79-2
Energy
45.33
Sc 3 C
8
Sc 3 P
48
Smiles
C1=CC2=C(C=C1C=CC=O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO
Zagreb
124
37 Flag
37
Chi 3 C
1.47827
Chi 3 P
8.7689
Chi V 0
12.6243
Chi V 1
7.34046
Chi V 2
5.32685
C Count
18
Kappa 1
18.7811
Kappa 2
8.5895
Kappa 3
4.41145
Mol Log P
2.183300000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
86.8
Chi 3 Ch
0
Dipole X
1.81279
Dipole Y
3.72995
Dipole Z
-0.76999
Iac Mean
1.45771
In Ch Ikey
NTXXGPYGMQQSML-OWOJBTEDSA-N
Is Chiral
0
Ob Score
46.70571246.7057123246.706
Suppress
0
Tcm Name
美商陆
Admet Bbb
-0.971
Chi V 3 C
0.60366
Chi V 3 P
3.7129
Es Sum D O
10.402
Es Sum T N
0
E Adj Equ
330.763
E Adj Mag
444.235
Hba Count
3
Hbd Count
3
Iac Total
58.3087
Jurs Rasa
0.58945
Jurs Rncg
0.16442
Jurs Rncs
8.31541
Jurs Rpcg
0.16419
Jurs Rpcs
5.82947
Jurs Rpsa
0.41054
Jurs Sasa
529.8
Jurs Tasa
312.293
Jurs Tpsa
217.507
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
92.3833
Shadow Xz
55.7266
Shadow Yz
31.6888
Shadow Nu
4.3703
Tcm Name2
MEI SHANG LU
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2007_3d_all/01034.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
4.21801
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
28.686
Es Sum Ss O
11.701
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5058
Kappa 2 Am
7.04165
Kappa 3 Am
3.45559
Num Hdonors
3
Num Chains
5
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
9.511
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.777
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.686
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-316.774
Jurs Dpsa 3
94.876
Jurs Fnsa 1
0.79895
Jurs Fnsa 2
-1.91215
Jurs Fnsa 3
-0.15667
Jurs Fpsa 1
0.20104
Jurs Fpsa 2
0.17432
Jurs Fpsa 3
0.02241
Jurs Pnsa 1
423.287
Jurs Pnsa 2
-1013.05
Jurs Pnsa 3
-83.0003
Jurs Ppsa 1
106.513
Jurs Ppsa 3
11.8756
Jurs Wnsa 1
224.257
Jurs Wnsa 2
-536.716
Jurs Wnsa 3
-43.9736
Jurs Wpsa 1
56.4306
Jurs Wpsa 3
6.2917
Num Pi Bonds
0
Tcm Name En
American Pokeweed
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Admet Psa 2 D
97.607
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.292
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.309
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
2.352
Admet Ext Ppb
-5.02539
Drug Likeness
0.452
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
0
Es Count S Ch3
0
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
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.64144
Shadow Xyfrac
0.49725
Shadow Xzfrac
0.74411
Shadow Yzfrac
0.74542
Strain Energy
37.47
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
328.095
Molecular Sasa
520.128
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.0912
Shadow Ylength
10.2695
Shadow Zlength
4.13957
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC2=C(C=C1/C=C/C=O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO
Molecular Savol
463.234
Molecule Weight
328.34
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.70353
Admet Solubility
-2.945
Canonical Smiles
C1=CC2=C(C=C1C=CC=O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO
Herb Alias Names
69506-79-2(E)-3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enalNSC6055452-Propenal, 3-(2-(3,4-dihydroxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-CHEBI:174395NSC-605545
Minimized Energy
7.86
Molecular Weight
328.090
Molecular Volume
249.36
Molecular Weight
328.32
Molecule Formula
C18H16O6
Num Macro Chains
0
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.181
Admet Ext Hepatotoxic
-13.0158
Admet Unknown Alog P98
0
Molecular Surface Area
312.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.311
Admet Ext Ppb Applicability#Md
13.3123
Fda Maximum Daily Dose (Fdamdd)
0.035
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0042
Admet Ext Ppb Applicability#Mdpvalue
0.001823
Molecular Fractional Polar Surface Area
0.308
Admet Ext Hepatotoxic Applicability#Md
10.3908
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000301
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.035764
Quantitative Estimate Of Drug Likeness（Qed）
0.452