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Herb: 1Ingredient: 1Target: 13Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34493
- Core Entity Id
- 41535
- Source Entity Count
- 1
- Preferred Name
- Tanshinaldehyde
- Name En
- Pubchem Id
- 124268
- Smiles Canonical
- CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O
- Molecular Formula
- C19H18O4
- Molecular Weight
- 310.3490
- Inchikey
- JRMAMBGELPWLSV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O4/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/h5-6,9-10H,3-4,7-8H2,1-2H3
- Isomeric Smiles
- CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O
- Cas Id
- Ob Score
- 52.4747
- Mol Logp
- 2.6223
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5910
- Polar Surface Area
- 56.5100
- Molecular Volume
- 253.4700
- Alogp
- 3.7140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tanshinaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tanshinaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tanshinaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tanshinaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tanshinaldehyde
Role
preferred
Source
ETCM_v2
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
1,2,6,7,8,9,10,11-Octahydro-1,6-dimethyl-10,11-dioxophenanthro(1,2-b)furan-6-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,6,7,8,9,10,11-Octahydro-1,6-dimethyl-10,11-dioxophenanthro(1,2-b)furan-6-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Dimethyl-10,11-dioxo-1,2,6,7,8,9,10,11-octahydrophenanthro[1,2-b]furan-6-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Dimethyl-10,11-dioxo-1,2,6,7,8,9,10,11-octahydrophenanthro[1,2-b]furan-6-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho(1,2-g)(1)benzofuran-6-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
142694-58-4
Role
alias
Source
HERB_v2
Preferred
No
Name
142694-58-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40931602
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40931602
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro(1,2-b)furan-6-carboxaldehyde, 1,2,6,7,8,9,10,11-octahydro-1,6-dimethyl-10,11-dioxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro(1,2-b)furan-6-carboxaldehyde, 1,2,6,7,8,9,10,11-octahydro-1,6-dimethyl-10,11-dioxo-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白花丹参BAI HUA DAN SHENWhiteflower Danshen1,2,6,7,8,9,10,11-Octahydro-1,6-dimethyl-10,11-dioxophenanthro(1,2-b)furan-6-carboxaldehyde1,6-Dimethyl-10,11-dioxo-1,2,6,7,8,9,10,11-octahydrophenanthro[1,2-b]furan-6-carbaldehyde1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho(1,2-g)(1)benzofuran-6-carbaldehyde1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carbaldehyde142694-58-4DTXSID40931602Phenanthro(1,2-b)furan-6-carboxaldehyde, 1,2,6,7,8,9,10,11-octahydro-1,6-dimethyl-10,11-dioxo-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045491HBIN045493
Npass
NPC87640
Tcmid
2066232595
Tcmsp
MOL007079
Sym Map
SMIT08587
Pub Chem
124268
Tcmbank
TCMBANKIN038240TCMBANKIN060618
Etcm Ingredient
tanshinaldehyde
Itcmdb Generated
ITX-INGREDIENT-A7B742650095
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53421
Jx
1.99413
Jy
2.06189
Bic
0.69762
Cic
0.98934
Phi
2.90957
Sic
0.78129
Log D
3.714
Sc 0
23
Sc 1
26
Sc 2
41
Type
Other ingredients
Alog P
3.714
Chi 0
16.353
Chi 1
10.9762
Chi 2
10.5028
In Ch I
InChI=1S/C19H18O4/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/h5-6,9-10H,3-4,7-8H2,1-2H3
Mol Wt
310.349
Pmi X
119.56
Energy
46.86
Sc 3 C
13
Sc 3 P
62
Smiles
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O
Zagreb
134
37 Flag
37
Chi 3 C
2.1715
Chi 3 P
10.0051
Chi V 0
13.4864
Chi V 1
7.86691
Chi V 2
6.58385
C Count
19
Kappa 1
16.4674
Kappa 2
5.77156
Kappa 3
2.28928
Mol Log P
2.622300000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
86.969
Chi 3 Ch
0
Dipole X
-0.93238
Dipole Y
-5.41988
Dipole Z
0.91554
Iac Mean
1.36317
In Ch Ikey
JRMAMBGELPWLSV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
52.47470452.474704352.475
Suppress
0
Tcm Name
白花丹参
Admet Bbb
0.107
Chi V 3 C
1.1505
Chi V 3 P
5.29371
Es Sum D O
25.305
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
4
Hbd Count
0
Iac Total
55.8903
Jurs Rasa
0.7555
Jurs Rncg
0.23613
Jurs Rncs
3.23853
Jurs Rpcg
0.27224
Jurs Rpcs
2.1041
Jurs Rpsa
0.24449
Jurs Sasa
470.899
Jurs Tasa
355.768
Jurs Tpsa
115.131
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
82.562
Shadow Xz
49.0476
Shadow Yz
29.3309
Shadow Nu
2.59885
Tcm Name2
BAI HUA DAN SHEN
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2007_3d_all/20678.mol2
Reference
185
Chi V 3 Ch
0
Dipole Mag
5.57517
Es Sum Aa N
0
Es Sum Aa O
5.596
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.712
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3959
Kappa 2 Am
4.64854
Kappa 3 Am
1.75429
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
2
Es Count T N
0
Es Sum Aa Ch
5.452
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.842
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.884
Es Sum S Ch3
5.517
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-198.94
Jurs Dpsa 3
47.9184
Jurs Fnsa 1
0.71123
Jurs Fnsa 2
-1.12585
Jurs Fnsa 3
-0.08248
Jurs Fpsa 1
0.28876
Jurs Fpsa 2
0.25039
Jurs Fpsa 3
0.01928
Jurs Pnsa 1
334.92
Jurs Pnsa 2
-530.158
Jurs Pnsa 3
-38.8383
Jurs Ppsa 1
135.979
Jurs Ppsa 3
9.08007
Jurs Wnsa 1
157.713
Jurs Wnsa 2
-249.651
Jurs Wnsa 3
-18.2889
Jurs Wpsa 1
64.0325
Jurs Wpsa 3
4.27579
Num Pi Bonds
0
Tcm Name En
Whiteflower Danshen
Admet Psa 2 D
56.085
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.618
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.412
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
3.714
Admet Ext Ppb
3.73418
Drug Likeness
0.591
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
0
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
4
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
2.97328
Shadow Xyfrac
0.70598
Shadow Xzfrac
0.59801
Shadow Yzfrac
0.6518
Strain Energy
24.79
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
310.121
Molecular Sasa
489.258
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5997
Shadow Ylength
8.0102
Shadow Zlength
5.61774
Admet Bbb Level
1
Isomeric Smiles
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O
Molecular Savol
431.28
Molecule Weight
308.35
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.3909
Admet Solubility
-5.565
Canonical Smiles
CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C=O
Herb Alias Names
142694-58-41,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carbaldehyde1,2,6,7,8,9,10,11-Octahydro-1,6-dimethyl-10,11-dioxophenanthro(1,2-b)furan-6-carboxaldehydePhenanthro(1,2-b)furan-6-carboxaldehyde, 1,2,6,7,8,9,10,11-octahydro-1,6-dimethyl-10,11-dioxo-1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho(1,2-g)(1)benzofuran-6-carbaldehydeDTXSID409316021,6-Dimethyl-10,11-dioxo-1,2,6,7,8,9,10,11-octahydrophenanthro[1,2-b]furan-6-carbaldehyde
Minimized Energy
22.07
Molecular Weight
310.120
Molecular Volume
253.47
Molecular Weight
310.344
Num Macro Chains
0
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
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
93.0992
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.265
Admet Ext Hepatotoxic
0.50512
Admet Unknown Alog P98
0
Molecular Surface Area
313.55
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
56.51
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.19
Admet Ext Ppb Applicability#Md
10.8836
Fda Maximum Daily Dose (Fdamdd)
0.600
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7296
Admet Ext Ppb Applicability#Mdpvalue
0.547619
Molecular Fractional Polar Surface Area
0.18
Admet Ext Hepatotoxic Applicability#Md
12.8447
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
4e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.751