ITCMDBv1
IngredientID 32366

Salazinic acid

C18H12O10

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Herb: 3Ingredient: 1Target: 13Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32366
Core Entity Id
39167
Source Entity Count
1
Preferred Name
Salazinic acid
Name En
Pubchem Id
5320418
Smiles Canonical
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)O
Molecular Formula
C18H12O10
Molecular Weight
388.2840
Inchikey
QQTKVXCQLZIJPP-UHFFFAOYSA-N
Inchi
InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)O
Cas Id
Ob Score
36.3410
Mol Logp
1.1972
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
2
Drug Likeness
0.3340
Polar Surface Area
159.8200
Molecular Volume
285.3700
Alogp
1.3980

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Salazinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Salazinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Salazinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Salazinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Salazinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-dihydro-1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-7H-isobenzofuro[4,5-b][1,4]benzodioxepin-11-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydro-1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-7H-isobenzofuro[4,5-b][1,4]benzodioxepin-11-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydro-1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-7H-isobenzofuro[4,5-b][1,4]benzodioxepin-11-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydro-1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-7H-isobenzofuro[4,5-b][1,4]benzodioxepin-11-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-1,3-dihydro-7H-benzo[6,7][1,4]dioxepino[2,3-e]isobenzofuran-11-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-1,3-dihydro-7H-benzo[6,7][1,4]dioxepino[2,3-e]isobenzofuran-11-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
521-39-1
Role
alias
Source
HERB_v2
Preferred
No
Name
521-39-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL172439
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL172439
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-87509
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC87509
Role
alias
Source
itcmdb_public
Preferred
No
Name
SALAZIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
SALAZIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC18028709
Role
alias
Source
TCMBank
Preferred
No
Name
salazinic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,3-dihydro-1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-7H-isobenzofuro[4,5-b][1,4]benzodioxepin-11-carbaldehyde1,3-dihydro-1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-7H-isobenzofuro[4,5-b][1,4]benzodioxepin-11-carboxaldehyde1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-1,3-dihydro-7H-benzo[6,7][1,4]dioxepino[2,3-e]isobenzofuran-11-carbaldehyde5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde521-39-1CHEMBL172439NSC-87509NSC87509SALAZIC ACIDZINC18028709

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042843
Npass
NPC238314
Tcmid
30331
Tcmsp
MOL003222
Sym Map
SMIT05336SMIT19070
Pub Chem
53204185565648
Tcmbank
TCMBANKIN045616
Etcm Ingredient
Salazinic acid
Itcmdb Generated
ITX-INGREDIENT-7B884F93805A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.77143
Jx
2.02264
Jy
2.15522
Bic
0.70394
Cic
1.08654
Phi
4.44021
Sic
0.77633
Log D
1.369
Sc 0
29
Sc 1
32
Sc 2
50
Alog P
1.398
Chi 0
21.1958
Chi 1
13.6668
Chi 2
13.3054
In Ch I
InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3
Mol Wt
388.284
Pmi X
311.496
Energy
96.2
Sc 3 C
15
Sc 3 P
74
Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)O
Zagreb
164
Chi 3 C
2.69307
Chi 3 P
11.5119
Chi V 0
15.1001
Chi V 1
8.35991
Chi V 2
6.52934
Kappa 1
22.2031
Kappa 2
8.16479
Kappa 3
3.45653
Mol Log P
1.19722
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
94.306
Chi 3 Ch
0
Dipole X
3.31824
Dipole Y
1.83469
Dipole Z
-1.57346
Iac Mean
1.53712
In Ch Ikey
QQTKVXCQLZIJPP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.34136.3412616136.341262
Suppress
1
Chi V 3 C
1.00403
Chi V 3 P
4.75768
Es Sum D O
36.937
Es Sum T N
0
E Adj Equ
472.598
E Adj Mag
664.386
Hba Count
6
Hbd Count
3
Iac Total
66.0965
Jurs Rasa
0.47021
Jurs Rncg
0.12074
Jurs Rncs
5.07145
Jurs Rpcg
0.15703
Jurs Rpcs
1.55506
Jurs Rpsa
0.52978
Jurs Sasa
521.353
Jurs Tasa
245.149
Jurs Tpsa
276.204
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
103.839
Shadow Xz
41.5053
Shadow Yz
32.2639
Shadow Nu
3.09388
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/7465.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.10519
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
40.407
Es Sum Ss O
15.737
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.4849
Kappa 2 Am
6.60852
Kappa 3 Am
2.66772
Num Hdonors
4
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
1
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
1.186
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.817
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.7
Es Sum S Ch3
2.617
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-261.954
Jurs Dpsa 3
103.311
Jurs Fnsa 1
0.75122
Jurs Fnsa 2
-2.43546
Jurs Fnsa 3
-0.16535
Jurs Fpsa 1
0.24877
Jurs Fpsa 2
0.4766
Jurs Fpsa 3
0.03281
Jurs Pnsa 1
391.654
Jurs Pnsa 2
-1269.73
Jurs Pnsa 3
-86.2029
Jurs Ppsa 1
129.7
Jurs Ppsa 3
17.1082
Jurs Wnsa 1
204.19
Jurs Wnsa 2
-661.979
Jurs Wnsa 3
-44.9421
Jurs Wpsa 1
67.6193
Jurs Wpsa 3
8.91942
Num Pi Bonds
0
Admet Psa 2 D
161.954
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
4
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.846
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.858
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
4
Admet Alog P98
1.398
Admet Ext Ppb
-2.28011
Drug Likeness
0.334
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
11
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
10
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
21
Organic Count
29
Rad Of Gyration
3.45685
Shadow Xyfrac
0.73335
Shadow Xzfrac
0.70521
Shadow Yzfrac
0.70497
Strain Energy
45.54
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
402.059
Molecular Sasa
545.794
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4941
Shadow Ylength
10.4931
Shadow Zlength
4.36153
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)O
Molecular Savol
488.876
Molecule Weight
402.33
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.08098
Admet Solubility
-3.988
Canonical Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)O
Herb Alias Names
521-39-1SALAZIC ACIDNSC-87509NSC87509CHEMBL1724391,3-dihydro-1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-7H-isobenzofuro[4,5-b][1,4]benzodioxepin-11-carboxaldehyde5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde1,3-dihydro-1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-7H-isobenzofuro[4,5-b][1,4]benzodioxepin-11-carbaldehyde1,4,10-trihydroxy-5-(hydroxymethyl)-8-methyl-3,7-dioxo-1,3-dihydro-7H-benzo[6,7][1,4]dioxepino[2,3-e]isobenzofuran-11-carbaldehyde
Minimized Energy
50.66
Molecular Weight
402.060
Molecular Volume
285.37
Molecular Weight
388.3 g/mol
Num Macro Chains
0
Molecular Formula
C19H14O10
Molecular Formula
C18H12O10
Molecular Formula
C18H12O10
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5336.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
257.267
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.515
Admet Ext Hepatotoxic
0.844273
Admet Unknown Alog P98
0
Molecular Surface Area
361.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
159.82
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.471
Admet Ext Ppb Applicability#Md
12.2649
Fda Maximum Daily Dose (Fdamdd)
0.338
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.3578
Admet Ext Ppb Applicability#Mdpvalue
0.050322
Molecular Fractional Polar Surface Area
0.442
Admet Ext Hepatotoxic Applicability#Md
10.6699
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016782
Quantitative Estimate Of Drug Likeness（Qed）
0.244