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Ingredient: 1Target: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34513
- Core Entity Id
- 41556
- Source Entity Count
- 1
- Preferred Name
- Tanshinone ii-b
- Name En
- Pubchem Id
- 318797
- Smiles Canonical
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO
- Molecular Formula
- C19H18O4
- Molecular Weight
- 310.3490
- Inchikey
- XDUXBBDRILEIEZ-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/h5-6,8,20H,3-4,7,9H2,1-2H3
- Isomeric Smiles
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO
- Cas Id
- Ob Score
- Mol Logp
- 3.2203
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8210
- Polar Surface Area
- 67.5100
- Molecular Volume
- 246.6100
- Alogp
- 3.5700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tanshinone Iib
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tanshinone II B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tanshinone Ii B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tanshinone ii-b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tanshinone ii-b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tanshinone IIB
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
三叶鼠尾草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
丹参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN YE SHU WEI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Threeleaf Sage
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6-(Hydroxymethyl)-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(Hydroxymethyl)-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948555
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948555
Role
alias
Source
itcmdb_public
Preferred
No
Name
B0005-170092
Role
alias
Source
itcmdb_public
Preferred
No
Name
B0005-170092
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50391429
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50391429
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL215254
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL215254
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6-(hydroxymethyl)-1,6-dimethyl-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6-(hydroxymethyl)-1,6-dimethyl-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11945767
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11945767
Role
alias
Source
itcmdb_public
Preferred
No
Name
XDUXBBDRILEIEZ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
XDUXBBDRILEIEZ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Tanshinone IibTanshinone II B三叶鼠尾草丹参SAN YE SHU WEI CAOThreeleaf Sage6-(Hydroxymethyl)-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione, (S)-AKOS032948555B0005-170092BDBM50391429CHEMBL215254Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6-(hydroxymethyl)-1,6-dimethyl-, (-)-SCHEMBL11945767XDUXBBDRILEIEZ-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045508
Npass
NPC118210
Tcmid
33929
Sym Map
SMIT27004
Pub Chem
31879756967682
Tcmbank
TCMBANKIN008805TCMBANKIN014010TCMBANKIN045158
Etcm Ingredient
tanshinone IIB
Itcmdb Generated
ITX-INGREDIENT-09B8393EA018ITX-INGREDIENT-4EAC279145F8ITX-INGREDIENT-C733BA7A009DITX-INGREDIENT-F7864FE89784
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53421
Jx
2.00234
Jy
2.05921
Bic
0.69762
Cic
0.98934
Phi
2.90957
Sic
0.78129
Log D
3.57
Sc 0
23
Sc 1
26
Sc 2
41
Type
Blood ingredients
Alog P
3.57
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/h5-6,8,20H,3-4,7,9H2,1-2H3
Mol Wt
310.349
Pmi X
119.532123.829
Energy
46.0246.24
Sc 3 C
13
Sc 3 P
62
Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)COc12c([C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H])c([H])c([H])c(c(oc([H])c3C([H])([H])[H])c3C(=O)C4=O)c24
Zagreb
134
37 Flag
37
Chi 3 C
2.1715
Chi 3 P
10.0051
Chi V 0
13.2324
Chi V 1
7.92432
Chi V 2
6.86765
C Count
19
Kappa 1
16.4674
Kappa 2
5.77156
Kappa 3
2.28928
Mol Log P
3.220320000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
86.863
Chi 3 Ch
0
Dipole X
-2.41136-8.36979
Dipole Y
-10.0325-6.26663
Dipole Z
-0.10877-0.33067
Iac Mean
1.36317
In Ch Ikey
XDUXBBDRILEIEZ-UHFFFAOYSA-N
Is Chiral
0
Suppress
01
Tcm Name
三叶鼠尾草丹参
Admet Bbb
-0.126
Chi V 3 C
1.3837
Chi V 3 P
5.34737
Es Sum D O
25.265
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
3
Hbd Count
1
Iac Total
55.8903
Jurs Rasa
0.683550.6901
Jurs Rncg
0.23563
Jurs Rncs
10.200110.3516
Jurs Rpcg
0.29195
Jurs Rpcs
2.185982.2565
Jurs Rpsa
0.309890.31644
Jurs Sasa
464.64465.477
Jurs Tasa
317.607321.23
Jurs Tpsa
144.247147.033
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
81.584482.2189
Shadow Xz
48.8948.9386
Shadow Yz
29.441629.6176
Shadow Nu
2.541472.58089
Tcm Name2
DAN SHENSAN YE SHU WEI CAO
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/8064.mol2/TCM_database/2007_3d_all/20687.mol2
Reference
2, 4, 6582, 4, 658, 4909, 5508
Chi V 3 Ch
0
Dipole Mag
10.323410.4564
Es Sum Aa N
0
Es Sum Aa O
5.578
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.809
Es Sum Ss O
0
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
1
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
5.37
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.666
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.931
Es Sum S Ch3
3.786
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-259.826-263.078
Jurs Dpsa 3
60.585161.2703
Jurs Fnsa 1
0.779590.78258
Jurs Fnsa 2
-1.3083-1.31331
Jurs Fnsa 3
-0.11264-0.11415
Jurs Fpsa 1
0.217410.2204
Jurs Fpsa 2
0.175790.1782
Jurs Fpsa 3
0.017520.01772
Jurs Pnsa 1
362.233364.278
Jurs Pnsa 2
-607.884-611.316
Jurs Pnsa 3
-52.4275-53.0341
Jurs Ppsa 1
101.199102.407
Jurs Ppsa 3
8.157678.2362
Jurs Wnsa 1
168.308169.563
Jurs Wnsa 2
-282.447-284.554
Jurs Wnsa 3
-24.4038-24.6418
Jurs Wpsa 1
47.106147.5825
Jurs Wpsa 3
3.797213.82687
Num Pi Bonds
0
Tcm Name En
DanshenThreeleaf Sage
Admet Psa 2 D
67.971
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.558
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.356
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.57
Admet Ext Ppb
1.50448
Drug Likeness
0.821
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
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
18
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
2.97733.00387
Shadow Xyfrac
0.701630.70464
Shadow Xzfrac
0.595180.59896
Shadow Yzfrac
0.648440.65012
Strain Energy
24.4424.49
Es Count Ss Ch2
4
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
487.488
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.455814.5143
Shadow Ylength
8.009288.07352
Shadow Zlength
5.623755.68798
Admet Bbb Level
2
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO
Molecular Savol
430.106
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.62986
Admet Solubility
-5.013
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO
Herb Alias Names
CHEMBL215254SCHEMBL11945767XDUXBBDRILEIEZ-UHFFFAOYSA-NBDBM50391429AKOS032948555B0005-1700926-(Hydroxymethyl)-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione, (S)-Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6-(hydroxymethyl)-1,6-dimethyl-, (-)-
Minimized Energy
21.5821.75
Molecular Weight
310.120
Molecular Volume
246.61251.76
Molecular Weight
310.3 g/mol310.344
Molecule Formula
C19H18O4C19H19O4
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
Link Ingredient Id
1960.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
122.57
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.947
Admet Ext Hepatotoxic
-1.93648
Admet Unknown Alog P98
0
Molecular Surface Area
311.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
67.51
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.251
Admet Ext Ppb Applicability#Md
10.6333
Fda Maximum Daily Dose (Fdamdd)
0.477
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0926
Admet Ext Ppb Applicability#Mdpvalue
0.674059
Molecular Fractional Polar Surface Area
0.216
Admet Ext Hepatotoxic Applicability#Md
11.0342
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005557
Quantitative Estimate Of Drug Likeness（Qed）
0.821