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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34503
- Core Entity Id
- 41545
- Source Entity Count
- 1
- Preferred Name
- Tanshinaldehyde ii
- Name En
- Pubchem Id
- 5321618
- Smiles Canonical
- Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@@]2(C)C=O
- Molecular Formula
- C19H16O4
- Molecular Weight
- 308.3330
- Inchikey
- DOTMPUPUFKPNGM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H16O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8-9H,3-4,7H2,1-2H3
- Isomeric Smiles
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 3.4269
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5980
- Polar Surface Area
- 64.3400
- Molecular Volume
- 241.4700
- Alogp
- 3.8260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tanshinaldehyde Ii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tanshinaldehyde II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tanshinaldehyde II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tanshinaldehyde Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tanshinaldehyde ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tanshinaldehyde ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白花丹参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA DAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Danshen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carbaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0OZ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0OZ
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白花丹参BAI HUA DAN SHENWhiteflower Danshen1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carbaldehydeAC1NT0OZ
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045492
Npass
NPC205930
Tcmid
25218
Sym Map
SMIT18806
Pub Chem
5321618
Tcmbank
TCMBANKIN042699
Etcm Ingredient
Tanshinaldehyde II
Itcmdb Generated
ITX-INGREDIENT-0CCEF5C18987
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53421
Jx
2.02057
Jy
2.07828
Bic
0.69182
Cic
0.98934
Phi
2.76802
Sic
0.78129
Log D
3.826
Sc 0
23
Sc 1
26
Sc 2
41
Type
Other ingredients
Alog P
3.826
Chi 0
16.353
Chi 1
10.9762
Chi 2
10.5028
In Ch I
InChI=1S/C19H16O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8-9H,3-4,7H2,1-2H3
Mol Wt
308.333
Pmi X
120.149
Energy
47.4
Sc 3 C
13
Sc 3 P
62
Smiles
C1([H])([H])C([H])([H])c(c(C(=O)C(=O)c(c(C([H])([H])[H])c([H])o2)c23)c3c([H])c4[H])c4[C@](C([H])([H])[H])(C(=O)[H])C1([H])[H]
Zagreb
134
Chi 3 C
2.1715
Chi 3 P
10.0051
Chi V 0
13.0637
Chi V 1
7.77891
Chi V 2
6.68419
Kappa 1
16.4674
Kappa 2
5.77156
Kappa 3
2.28928
Mol Log P
3.426920000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
85.88
Chi 3 Ch
0
Dipole X
-1.28387
Dipole Y
-4.91834
Dipole Z
0.06118
Iac Mean
1.36974
In Ch Ikey
DOTMPUPUFKPNGM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
白花丹参
Admet Bbb
0.009
Chi V 3 C
1.28245
Chi V 3 P
5.19112
Es Sum D O
36.809
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
4
Hbd Count
0
Iac Total
53.4201
Jurs Rasa
0.69126
Jurs Rncg
0.20149
Jurs Rncs
4.31798
Jurs Rpcg
0.25709
Jurs Rpcs
1.92496
Jurs Rpsa
0.30873
Jurs Sasa
464.351
Jurs Tasa
320.988
Jurs Tpsa
143.363
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
80.9913
Shadow Xz
48.3557
Shadow Yz
29.5841
Shadow Nu
2.51967
Tcm Name2
BAI HUA DAN SHEN
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/8056.mol2
Reference
185
Chi V 3 Ch
0
Dipole Mag
5.08351
Es Sum Aa N
0
Es Sum Aa O
5.558
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1246
Kappa 2 Am
4.50736
Kappa 3 Am
1.68907
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
5.235
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.333
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.953
Es Sum Dss C
-0.992
Es Sum S Ch3
3.655
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-268.232
Jurs Dpsa 3
57.5294
Jurs Fnsa 1
0.78882
Jurs Fnsa 2
-1.2386
Jurs Fnsa 3
-0.10336
Jurs Fpsa 1
0.21117
Jurs Fpsa 2
0.1939
Jurs Fpsa 3
0.02053
Jurs Pnsa 1
366.292
Jurs Pnsa 2
-575.143
Jurs Pnsa 3
-47.9939
Jurs Ppsa 1
98.0596
Jurs Ppsa 3
9.53546
Jurs Wnsa 1
170.088
Jurs Wnsa 2
-267.068
Jurs Wnsa 3
-22.286
Jurs Wpsa 1
45.5341
Jurs Wpsa 3
4.4278
Num Pi Bonds
0
Tcm Name En
Whiteflower Danshen
Admet Psa 2 D
64.456
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.287
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.592
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
3.826
Admet Ext Ppb
1.69903
Drug Likeness
0.598
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
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
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
3.02135
Shadow Xyfrac
0.71002
Shadow Xzfrac
0.60057
Shadow Yzfrac
0.65349
Strain Energy
25.05
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
308.105
Molecular Sasa
480.699
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2434
Shadow Ylength
8.00849
Shadow Zlength
5.65285
Admet Bbb Level
1
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O
Molecular Savol
427.34
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.29444
Admet Solubility
-5.663
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O
Minimized Energy
22.35
Molecular Weight
308.100
Molecular Volume
241.47
Molecular Weight
308.328
Num Macro Chains
0
Molecular Formula
C19H16O4
Molecular Formula
C19H16O4
Molecular Formula
C19H16O4
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
113.908
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.238
Admet Ext Hepatotoxic
-0.637235
Admet Unknown Alog P98
0
Molecular Surface Area
304.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
64.34
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.236
Admet Ext Ppb Applicability#Md
9.56482
Fda Maximum Daily Dose (Fdamdd)
0.676
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9693
Admet Ext Ppb Applicability#Mdpvalue
0.97217
Molecular Fractional Polar Surface Area
0.211
Admet Ext Hepatotoxic Applicability#Md
10.2763
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000327
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.047664
Quantitative Estimate Of Drug Likeness（Qed）
0.598