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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30232
- Core Entity Id
- 36788
- Source Entity Count
- 1
- Preferred Name
- Plicatic acid
- Name En
- Pubchem Id
- 104836
- Smiles Canonical
- COC1=CC(=CC(=C1O)O)C2C3=CC(=C(C=C3CC(C2(C(=O)O)O)(CO)O)OC)O
- Molecular Formula
- C20H22O10
- Molecular Weight
- 422.3860
- Inchikey
- PGFBYAIGHPJFFJ-PWIZWCRZSA-N
- Inchi
- InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26)/t16-,19+,20+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)O)[C@H]2C3=CC(=C(C=C3C[C@]([C@@]2(C(=O)O)O)(CO)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0477
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3260
- Polar Surface Area
- 177.1400
- Molecular Volume
- 318.6400
- Alogp
- 0.5990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Plicatic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Plicatic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Plicatic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
plicatic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16462-65-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
16462-65-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-28401
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-28401
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 2712741
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2712741
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40894748
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40894748
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dust, western red cedar
Role
alias
Source
HERB_v2
Preferred
No
Name
Dust, western red cedar
Role
alias
Source
itcmdb_public
Preferred
No
Name
G3VF11QD86
Role
alias
Source
itcmdb_public
Preferred
No
Name
G3VF11QD86
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 72234
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 72234
Role
alias
Source
itcmdb_public
Preferred
No
Name
PLICATIC ACID [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
PLICATIC ACID [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-G3VF11QD86
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-G3VF11QD86
Role
alias
Source
itcmdb_public
Preferred
No
Name
plicaticacid
Role
alias
Source
TCMBank
Preferred
No
Name
北美香柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI MEI XIANG BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Western Arborvitae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16462-65-0AI3-28401BRN 2712741DTXSID40894748Dust, western red cedarG3VF11QD86NSC 72234PLICATIC ACID [MI]UNII-G3VF11QD86plicaticacid北美香柏BEI MEI XIANG BAIWestern Arborvitae
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040252
Tcmid
1754731820
Pub Chem
104836
Tcmbank
TCMBANKIN020145TCMBANKIN056982
Etcm Ingredient
Plicatic acid
Itcmdb Generated
ITX-INGREDIENT-4529776FFF6FITX-INGREDIENT-9E21050703CB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58107
Jx
2.3182
Jy
2.44226
Bic
0.67754
Cic
1.32581
Phi
5.81764
Sic
0.7298
Log D
-1.538
Sc 0
30
Sc 1
32
Sc 2
50
Alog P
0.599
Chi 0
22.4304
Chi 1
14.0333
Chi 2
13.3587
In Ch I
InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26)/t16-,19+,20+/m0/s1
Mol Wt
422.3860000000001
Pmi X
448.637
Energy
40.09
Sc 3 C
18
Sc 3 P
73
Smiles
COC1=CC(=CC(=C1O)O)C2C3=CC(=C(C=C3CC(C2(C(=O)O)O)(CO)O)OC)O
Zagreb
164
Chi 3 C
3.11873
Chi 3 P
12.2841
Chi V 0
16.1562
Chi V 1
8.82282
Chi V 2
7.18479
Kappa 1
24.6387
Kappa 2
9.0944
Kappa 3
3.97222
Mol Log P
0.0477000000000003
Sc 3 Ch
0
Alog P Mr
101.452
Chi 3 Ch
0
Dipole X
-1.78308
Dipole Y
-0.25415
Dipole Z
-0.06991
Iac Mean
1.51264
In Ch Ikey
PGFBYAIGHPJFFJ-PWIZWCRZSA-N
Is Chiral
0
Tcm Name
北美香柏
Chi V 3 C
1.35437
Chi V 3 P
5.57987
Es Sum D O
12.207
Es Sum T N
0
E Adj Equ
472.598
E Adj Mag
664.386
Hba Count
3
Hbd Count
4
Iac Total
78.6575
Jurs Rasa
0.41971
Jurs Rncg
0.10592
Jurs Rncs
4.76689
Jurs Rpcg
0.2124
Jurs Rpcs
0.0513
Jurs Rpsa
0.58028
Jurs Sasa
569.121
Jurs Tasa
238.869
Jurs Tpsa
330.252
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
104.469
Shadow Xz
53.837
Shadow Yz
45.6826
Shadow Nu
2.28296
Tcm Name2
BEI MEI XIANG BAI
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/6945.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.80244
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
72.239
Es Sum Ss O
10.05
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.4355
Kappa 2 Am
7.77913
Kappa 3 Am
3.27851
Num Hdonors
7
Num Chains
11
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
4.725
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.425
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.837
Es Sum S Ch3
2.507
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-189.442
Jurs Dpsa 3
128.368
Jurs Fnsa 1
0.66643
Jurs Fnsa 2
-2.47364
Jurs Fnsa 3
-0.20679
Jurs Fpsa 1
0.33356
Jurs Fpsa 2
0.46262
Jurs Fpsa 3
0.01877
Jurs Pnsa 1
379.281
Jurs Pnsa 2
-1407.8
Jurs Pnsa 3
-117.686
Jurs Ppsa 1
189.84
Jurs Ppsa 3
10.6826
Jurs Wnsa 1
215.857
Jurs Wnsa 2
-801.209
Jurs Wnsa 3
-66.9775
Jurs Wpsa 1
108.042
Jurs Wpsa 3
6.07967
Num Pi Bonds
0
Tcm Name En
Western Arborvitae
Admet Psa 2 D
180.869
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
7
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.564
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.576
Es Sum Sss Nh
0
Es Sum Ssss C
-5.497
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
7
Admet Alog P98
0.6
Admet Ext Ppb
-4.02602
Drug Likeness
0.326
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
2
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
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
17
Organic Count
30
Rad Of Gyration
3.19725
Shadow Xyfrac
0.62288
Shadow Xzfrac
0.59592
Shadow Yzfrac
0.62182
Strain Energy
36.65
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
422.121
Molecular Sasa
584.153
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3614
Shadow Ylength
11.6785
Shadow Zlength
6.29067
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1O)O)[C@H]2C3=CC(=C(C=C3C[C@]([C@@]2(C(=O)O)O)(CO)O)OC)O
Molecular Savol
515.212
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.11064
Admet Solubility
-3.029
Canonical Smiles
COC1=CC(=CC(=C1O)O)C2C3=CC(=C(C=C3CC(C2(C(=O)O)O)(CO)O)OC)O
Herb Alias Names
Dust, western red cedar16462-65-0NSC 72234BRN 2712741G3VF11QD86AI3-28401PLICATIC ACID [MI]UNII-G3VF11QD86DTXSID40894748
Minimized Energy
3.44
Molecular Weight
422.120
Molecular Volume
318.64
Molecular Weight
422.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H22O10
Molecular Formula
C20H22O10
Molecular Formula
C20H22O10
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
304.063
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.126
Admet Ext Hepatotoxic
0.265709
Admet Unknown Alog P98
0
Molecular Surface Area
412.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
177.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.52
Admet Ext Ppb Applicability#Md
14.5636
Fda Maximum Daily Dose (Fdamdd)
0.942
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.6169
Admet Ext Ppb Applicability#Mdpvalue
0.000007
Molecular Fractional Polar Surface Area
0.429
Admet Ext Hepatotoxic Applicability#Md
12.3756
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000033
Quantitative Estimate Of Drug Likeness（Qed）
0.326