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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10588
- Core Entity Id
- 14931
- Source Entity Count
- 1
- Preferred Name
- Americanoicacid methyl ester
- Name En
- Pubchem Id
- 11198348
- Smiles Canonical
- COC(=O)C1=CC2=C(C=C1)OC(C(O2)CO)C3=CC(=C(C=C3)O)O
- Molecular Formula
- C17H16O7
- Molecular Weight
- 332.3080
- Inchikey
- SMXSVGZXCWSPEI-HOTGVXAUSA-N
- Inchi
- InChI=1S/C17H16O7/c1-22-17(21)10-3-5-13-14(7-10)23-15(8-18)16(24-13)9-2-4-11(19)12(20)6-9/h2-7,15-16,18-20H,8H2,1H3/t15-,16-/m0/s1
- Isomeric Smiles
- COC(=O)C1=CC2=C(C=C1)O[C@H]([C@@H](O2)CO)C3=CC(=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7578
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5810
- Polar Surface Area
- 105.4500
- Molecular Volume
- 250.7300
- Alogp
- 2.0880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Americanoic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Americanoicacid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Americanoicacid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
americanoicacid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
商陆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phytolacca Americana
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pokeberry root
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.
Americanoic acid methyl ester商陆Phytolacca AmericanaPokeberry root3.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.
Herb
HBIN015844
Npass
NPC289315
Tcmid
1035
Pub Chem
11198348
Tcmbank
TCMBANKIN008708TCMBANKIN042005
Etcm Ingredient
Americanoic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-1A46ED7A8A5EITX-INGREDIENT-BF4943CB2136
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75162
Jx
1.85902
Jy
1.97274
Bic
0.74372
Cic
0.83333
Phi
4.72054
Sic
0.81824
Log D
1.972
Sc 0
24
Sc 1
26
Sc 2
37
Alog P
2.088
Chi 0
17.2672
Chi 1
11.5284
Chi 2
10.3101
In Ch I
InChI=1S/C17H16O7/c1-22-17(21)10-3-5-13-14(7-10)23-15(8-18)16(24-13)9-2-4-11(19)12(20)6-9/h2-7,15-16,18-20H,8H2,1H3/t15-,16-/m0/s1
Mol Wt
332.308
Pmi X
141.012
Energy
45.86
Sc 3 C
9
Sc 3 P
50
Smiles
COC(=O)C1=CC2=C(C=C1)OC(C(O2)CO)C3=CC(=C(C=C3)O)O
Zagreb
126
37 Flag
37
Chi 3 C
1.67652
Chi 3 P
9.18362
Chi V 0
12.8005
Chi V 1
7.21591
Chi V 2
5.27857
C Count
17
Kappa 1
18.7811
Kappa 2
8.13148
Kappa 3
4.06559
Mol Log P
1.7578
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
82.176
Chi 3 Ch
0
Dipole X
6.35414
Dipole Y
7.70357
Dipole Z
-0.69967
Iac Mean
1.49346
In Ch Ikey
SMXSVGZXCWSPEI-HOTGVXAUSA-N
Is Chiral
0
Tcm Name
商陆
Admet Bbb
-1.194
Chi V 3 C
0.63244
Chi V 3 P
3.7427
Es Sum D O
11.586
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
4
Hbd Count
3
Iac Total
59.7388
Jurs Rasa
0.56449
Jurs Rncg
0.15357
Jurs Rncs
7.79949
Jurs Rpcg
0.26283
Jurs Rpcs
2.3488
Jurs Rpsa
0.4355
Jurs Sasa
522.418
Jurs Tasa
294.903
Jurs Tpsa
227.515
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
91.7901
Shadow Xz
53.5482
Shadow Yz
30.8943
Shadow Nu
4.20275
Tcm Name2
Phytolacca Americana
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/商陆/Phytolacca Americana/structure/americanoic acid methyl ester.mol2
Reference
4407
Chi V 3 Ch
0
Dipole Mag
10.0105
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
28.651
Es Sum Ss O
16.24
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7182
Kappa 2 Am
6.77663
Kappa 3 Am
3.25117
Num Hdonors
3
Num Chains
6
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
8.84
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.004
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.507
Es Sum S Ch3
1.28
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-220.51
Jurs Dpsa 3
92.9468
Jurs Fnsa 1
0.71104
Jurs Fnsa 2
-1.82201
Jurs Fnsa 3
-0.15358
Jurs Fpsa 1
0.28895
Jurs Fpsa 2
0.32154
Jurs Fpsa 3
0.02433
Jurs Pnsa 1
371.464
Jurs Pnsa 2
-951.851
Jurs Pnsa 3
-80.233
Jurs Ppsa 1
150.954
Jurs Ppsa 3
12.7139
Jurs Wnsa 1
194.06
Jurs Wnsa 2
-497.264
Jurs Wnsa 3
-41.9151
Jurs Wpsa 1
78.861
Jurs Wpsa 3
6.64196
Num Pi Bonds
0
Tcm Name En
Pokeberry root
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Admet Psa 2 D
106.537
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.34
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.424
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
2.088
Admet Ext Ppb
-7.87153
Drug Likeness
0.581
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
0
Es Count Dss C
1
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.52845
Shadow Xyfrac
0.52919
Shadow Xzfrac
0.74548
Shadow Yzfrac
0.74857
Strain Energy
38.06
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
332.09
Molecular Sasa
510.963
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.3748
Shadow Ylength
9.98296
Shadow Zlength
4.13414
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Admet Bbb Level
3
Isomeric Smiles
COC(=O)C1=CC2=C(C=C1)O[C@H]([C@@H](O2)CO)C3=CC(=C(C=C3)O)O
Molecular Savol
452.436
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.71683
Admet Solubility
-3.034
Canonical Smiles
COC(=O)C1=CC2=C(C=C1)OC(C(O2)CO)C3=CC(=C(C=C3)O)O
Minimized Energy
7.8
Molecular Weight
332.090
Molecular Volume
250.73
Molecular Weight
332.3 g/mol
Num Macro Chains
0
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
Num Rotatable Bonds
3
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
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.383
Admet Ext Hepatotoxic
-8.08844
Admet Unknown Alog P98
0
Molecular Surface Area
316.47
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
7
Molecular Polar Surface Area
105.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.328
Admet Ext Ppb Applicability#Md
13.3505
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7686
Admet Ext Ppb Applicability#Mdpvalue
0.001577
Molecular Fractional Polar Surface Area
0.333
Admet Ext Hepatotoxic Applicability#Md
11.818
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000336
Quantitative Estimate Of Drug Likeness（Qed）
0.581