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Herb: 2Ingredient: 1Target: 6Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30953
- Core Entity Id
- 37588
- Source Entity Count
- 1
- Preferred Name
- Psoromic acid
- Name En
- Pubchem Id
- 23725
- Smiles Canonical
- CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O
- Molecular Formula
- C18H14O8
- Molecular Weight
- 358.3020
- Inchikey
- FUCWJKJZOHOLEO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)
- Isomeric Smiles
- CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8532
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4880
- Polar Surface Area
- 119.3600
- Molecular Volume
- 261.3600
- Alogp
- 3.0950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Psoromic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Psoromic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Psoromic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
psoromic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11H-Dibenzo[b,e][1,4]dioxepin-6-carboxylic acid, 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
11H-Dibenzo[b,e][1,4]dioxepin-6-carboxylic acid, 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-6-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-6-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7299-11-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7299-11-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL176570
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL176570
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-92186
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC92186
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parellic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parellic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Psoromic acid (parellic acid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Psoromic acid (parellic acid)
Role
alias
Source
HERB_v2
Preferred
No
Name
psoromicacid
Role
alias
Source
TCMBank
Preferred
No
Name
太白花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI BAI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Stellate Cladonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11H-Dibenzo[b,e][1,4]dioxepin-6-carboxylic acid, 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-4-Formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-6-carboxylic acid7299-11-8CHEMBL176570NSC-92186NSC92186Parellic acidPsoromic acid (parellic acid)psoromicacid太白花TAI BAI HUAStellate Cladonia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041136
Npass
NPC10576
Tcmid
1807631859
Pub Chem
23725
Tcmbank
TCMBANKIN025353TCMBANKIN052442
Etcm Ingredient
Psoromic acid
Itcmdb Generated
ITX-INGREDIENT-D80853517915ITX-INGREDIENT-3B7C0E2F2609
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.90217
Jx
2.28933
Jy
2.43446
Bic
0.74905
Cic
0.79826
Phi
4.52851
Sic
0.83017
Log D
1.452
Sc 0
26
Sc 1
28
Sc 2
42
Alog P
3.095
Chi 0
19.1708
Chi 1
12.2941
Chi 2
11.451
In Ch I
InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)
Mol Wt
358.3020000000001
Pmi X
244.381
Energy
68.46
Sc 3 C
12
Sc 3 P
60
Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O
Zagreb
140
Chi 3 C
2.19108
Chi 3 P
9.96702
Chi V 0
14.076
Chi V 1
7.4634
Chi V 2
5.65461
Kappa 1
20.727
Kappa 2
8.16326
Kappa 3
3.68
Mol Log P
2.853240000000001
Sc 3 Ch
0
Alog P Mr
89.134
Chi 3 Ch
0
Dipole X
2.29752
Dipole Y
-3.09645
Dipole Z
0.01361
Iac Mean
1.51288
In Ch Ikey
FUCWJKJZOHOLEO-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
太白花
Chi V 3 C
0.84005
Chi V 3 P
4.10286
Es Sum D O
35.664
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
6
Hbd Count
1
Iac Total
60.5155
Jurs Rasa
0.5496
Jurs Rncg
0.13957
Jurs Rncs
5.59323
Jurs Rpcg
0.19173
Jurs Rpcs
1.89864
Jurs Rpsa
0.45039
Jurs Sasa
504.056
Jurs Tasa
277.031
Jurs Tpsa
227.026
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
97.7916
Shadow Xz
39.8473
Shadow Yz
28.2457
Shadow Nu
4.13263
Tcm Name2
TAI BAI HUA
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/7118.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.85575
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
19.487
Es Sum Ss O
16.154
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.0535
Kappa 2 Am
6.52181
Kappa 3 Am
2.78992
Num Hdonors
2
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
1
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
2.458
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.848
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.322
Es Sum Dss C
-2.185
Es Sum S Ch3
4.445
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-196.835
Jurs Dpsa 3
84.8173
Jurs Fnsa 1
0.69525
Jurs Fnsa 2
-1.79351
Jurs Fnsa 3
-0.13688
Jurs Fpsa 1
0.30474
Jurs Fpsa 2
0.47818
Jurs Fpsa 3
0.03139
Jurs Pnsa 1
350.446
Jurs Pnsa 2
-904.029
Jurs Pnsa 3
-68.9929
Jurs Ppsa 1
153.611
Jurs Ppsa 3
15.8245
Jurs Wnsa 1
176.644
Jurs Wnsa 2
-455.681
Jurs Wnsa 3
-34.7763
Jurs Wpsa 1
77.4284
Jurs Wpsa 3
7.97643
Num Pi Bonds
0
Tcm Name En
Stellate Cladonia
Admet Psa 2 D
120.323
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
2
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
8
Num H Donors
2
Admet Alog P98
3.095
Admet Ext Ppb
1.50958
Drug Likeness
0.488
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
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
3
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
14
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
2.93079
Shadow Xyfrac
0.67307
Shadow Xzfrac
0.8255
Shadow Yzfrac
0.80341
Strain Energy
38.64
Es Count Ss Ch2
0
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
358.069
Molecular Sasa
527.795
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1238
Shadow Ylength
10.2869
Shadow Zlength
3.41763
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O
Molecular Savol
472.197
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.83508
Admet Solubility
-4.601
Canonical Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O
Herb Alias Names
Parellic acid7299-11-8NSC-92186Psoromic acid (parellic acid)CHEMBL1765704-Formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acidNSC9218611H-Dibenzo[b,e][1,4]dioxepin-6-carboxylic acid, 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-6-carboxylic acid
Minimized Energy
29.82
Molecular Weight
358.070
Molecular Volume
261.36
Molecular Weight
358.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H14O8
Molecular Formula
C18H14O8
Molecular Formula
C18H14O8
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
186.264
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.954
Admet Ext Hepatotoxic
2.24188
Admet Unknown Alog P98
0
Molecular Surface Area
343.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
119.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.352
Admet Ext Ppb Applicability#Md
10.9518
Fda Maximum Daily Dose (Fdamdd)
0.637
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4895
Admet Ext Ppb Applicability#Mdpvalue
0.511987
Molecular Fractional Polar Surface Area
0.347
Admet Ext Hepatotoxic Applicability#Md
10.4539
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000094
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.03035
Quantitative Estimate Of Drug Likeness（Qed）
0.488