Relationship Network
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26230
- Core Entity Id
- 32346
- Source Entity Count
- 1
- Preferred Name
- Methylenetanshinquinone
- Name En
- Pubchem Id
- 105118
- Smiles Canonical
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C
- Molecular Formula
- C18H14O3
- Molecular Weight
- 278.3070
- Inchikey
- QDFFAXSMLUUJSG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h6-8H,1,3-5H2,2H3
- Isomeric Smiles
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C
- Cas Id
- 67656-29-5
- Ob Score
- 37.0730
- Mol Logp
- 3.9835
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6850
- Polar Surface Area
- 47.2800
- Molecular Volume
- 221.9200
- Alogp
- 4.2580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methylene tanshinquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylenetanshinquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methylenetanshinquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylenetanshinquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylenetanshinquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl-6-methylene-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-6-methylene-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-6-methylene-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-6-methylene-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-6-methylene-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-6-methylidene-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-6-methylidene-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-6-methylidene-8,9-dihydro-7H-naphtho[8,7-g][1]benzoxole-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
67656-29-5
Role
alias
Source
HERB_v2
Preferred
No
Name
67656-29-5
Role
alias
Source
TCMBank
Preferred
No
Name
67656-29-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760555
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760555
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30987017
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30987017
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7566
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7566
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro(1,2-b)furan-10,11-dione, 6,7,8,9-tetrahydro-1-methyl-6-methylene-
Role
alias
Source
TCMBank
Preferred
No
Name
QDFFAXSMLUUJSG-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
QDFFAXSMLUUJSG-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14417727
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14417727
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tanshinquinone, methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinquinone, methylene-
Role
alias
Source
TCMBank
Preferred
No
Name
Tanshinquinone, methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
methylene tanshinquinone
Role
alias
Source
TCMBank
Preferred
No
Name
三叶鼠尾草
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
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methylene tanshinquinone1-Methyl-6-methylene-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione1-methyl-6-methylene-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione1-methyl-6-methylene-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-quinone1-methyl-6-methylidene-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione1-methyl-6-methylidene-8,9-dihydro-7H-naphtho[8,7-g][1]benzoxole-10,11-dione67656-29-5AKOS040760555DTXSID30987017FS-7566Phenanthro(1,2-b)furan-10,11-dione, 6,7,8,9-tetrahydro-1-methyl-6-methylene-QDFFAXSMLUUJSG-UHFFFAOYSA-NSCHEMBL14417727Tanshinquinone, methylene-三叶鼠尾草SAN YE SHU WEI CAOThreeleaf Sage丹蔘(鼠尾草)Salvia spp8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
67656-29-5
Herb
HBIN035198
Npass
NPC161206
Tcmid
1438426437
Tcmsp
MOL007061
Sym Map
SMIT08571SMIT16612
Tcm Id
2685
Pub Chem
105118
Tcmbank
TCMBANKIN023663TCMBANKIN054341TCMBANKIN057781
Etcm Ingredient
Methylene tanshinquinone
Itcmdb Generated
ITX-INGREDIENT-97B3469934A3ITX-INGREDIENT-44DC3832E033ITX-INGREDIENT-20BA7EB4CC86
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2728
Jx
2.04714
Jy
2.10105
Bic
0.65164
Cic
1.11951
Phi
2.373
Sic
0.74512
Log D
4.258
Sc 0
21
Sc 1
24
Sc 2
37
Type
Blood ingredients,Other ingredients
Alog P
4.258
Chi 0
14.7233
Chi 1
10.0922
Chi 2
9.56852
In Ch I
InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h6-8H,1,3-5H2,2H3
Mol Wt
278.307
Pmi X
105.927
Cas Id
67656-29-5
Energy
44.56
Sc 3 C
10
Sc 3 P
56
Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C
Zagreb
122
37 Flag
37
Chi 3 C
1.62285
Chi 3 P
9.0002
Chi V 0
11.7852
Chi V 1
7.10809
Chi V 2
5.75243
C Count
18
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.06632
Mol Log P
3.983520000000003
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
80.391
Chi 3 Ch
0
Dipole X
-4.71275
Dipole Y
1.85321
Dipole Z
-0.05194
Iac Mean
1.32595
In Ch Ikey
QDFFAXSMLUUJSG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
37.07337.0731936837.073194
Suppress
0
Tcm Name
三叶鼠尾草
Admet Bbb
0.416
Chi V 3 C
0.78015
Chi V 3 P
4.47906
Es Sum D O
24.983
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
3
Hbd Count
0
Iac Total
46.4084
Jurs Rasa
0.76816
Jurs Rncg
0.23781
Jurs Rncs
4.63753
Jurs Rpcg
0.3188
Jurs Rpcs
2.233
Jurs Rpsa
0.23183
Jurs Sasa
428.552
Jurs Tasa
329.2
Jurs Tpsa
99.3513
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
78.8794
Shadow Xz
40.8873
Shadow Yz
24.0302
Shadow Nu
3.22476
Tcm Name2
SAN YE SHU WEI CAO
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5648.mol2
Reference
2, 5508
Chi V 3 Ch
0
Dipole Mag
5.06429
Es Sum Aa N
0
Es Sum Aa O
5.554
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
12.3305
Kappa 2 Am
4.04145
Kappa 3 Am
1.48644
Num Hdonors
0
Num Chains
4
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
5.43
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.926
Es Sum Aas N
0
Es Sum D Ch2
4.077
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.183
Es Sum S Ch3
1.79
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-276.39
Jurs Dpsa 3
44.7552
Jurs Fnsa 1
0.82247
Jurs Fnsa 2
-1.09422
Jurs Fnsa 3
-0.089
Jurs Fpsa 1
0.17752
Jurs Fpsa 2
0.13145
Jurs Fpsa 3
0.01544
Jurs Pnsa 1
352.471
Jurs Pnsa 2
-468.929
Jurs Pnsa 3
-38.1373
Jurs Ppsa 1
76.0807
Jurs Ppsa 3
6.61785
Jurs Wnsa 1
151.052
Jurs Wnsa 2
-200.96
Jurs Wnsa 3
-16.3438
Jurs Wpsa 1
32.6045
Jurs Wpsa 3
2.83609
Num Pi Bonds
0
Tcm Name En
Threeleaf Sage
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
47.155
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
2.72
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
3
Num H Donors
0
Admet Alog P98
4.258
Admet Ext Ppb
3.94503
Drug Likeness
0.685
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
1
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
3.01088
Shadow Xyfrac
0.74008
Shadow Xzfrac
0.7484
Shadow Yzfrac
0.72706
Strain Energy
23.79
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
278.094
Molecular Sasa
454.455
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2732
Shadow Ylength
8.02987
Shadow Zlength
4.11602
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C
Molecular Savol
404.113
Molecule Weight
278.32
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.14114
Admet Solubility
-5.977
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C
Herb Alias Names
67656-29-51-Methyl-6-methylene-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione1-methyl-6-methylidene-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dioneTanshinquinone, methylene-SCHEMBL14417727DTXSID30987017QDFFAXSMLUUJSG-UHFFFAOYSA-NAKOS040760555FS-7566
Minimized Energy
20.77
Molecular Weight
278.090
Molecular Volume
221.92
Molecular Weight
278.3
Molecule Formula
C18H15O3
Num Macro Chains
0
Molecular Formula
C18H14O3
Molecular Formula
C18H14O3
Molecular Formula
C18H14O3
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
87.0685
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.99
Admet Ext Hepatotoxic
0.328746
Admet Unknown Alog P98
0
Molecular Surface Area
269.34
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
3
Molecular Polar Surface Area
47.28
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.191
Admet Ext Ppb Applicability#Md
9.33176
Fda Maximum Daily Dose (Fdamdd)
0.881
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.938
Admet Ext Ppb Applicability#Mdpvalue
0.987573
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
10.2509
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003369
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.050703
Quantitative Estimate Of Drug Likeness（Qed）
0.685