Relationship Network
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Herb: 7Ingredient: 1Reference: 1Target: 13Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34507
- Core Entity Id
- 41549
- Source Entity Count
- 1
- Preferred Name
- Tanshinol a
- Name En
- Pubchem Id
- 5321622
- Smiles Canonical
- Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(CO)cccc12
- Molecular Formula
- C18H12O4
- Molecular Weight
- 292.2900
- Inchikey
- RVBZKTGBLGUYDC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H12O4/c1-9-8-22-18-13-6-5-11-10(7-19)3-2-4-12(11)15(13)17(21)16(20)14(9)18/h2-6,8,19H,7H2,1H3
- Isomeric Smiles
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)CO
- Cas Id
- Ob Score
- 21.3108
- Mol Logp
- 3.2795
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6990
- Polar Surface Area
- 67.5100
- Molecular Volume
- 213.6800
- Alogp
- 2.9930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tanshinol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tanshinol A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tanshinol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tanshinol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tanshinol A
Role
preferred
Source
TCMBank
Preferred
Yes
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
1-methyl-6-methylol-naphtho[1,2-g]benzofuran-10,11-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
189290-28-6
Role
alias
Source
HERB_v2
Preferred
No
Name
189290-28-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
189290-28-6
Role
alias
Source
TCMBank
Preferred
No
Name
6-(HYDROXYMETHYL)-14-METHYL-12-OXATETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-1(10),2(7),3,5,8,11(15),13-HEPTAENE-16,17-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
6-(Hydroxymethyl)-1-methylphenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(Hydroxymethyl)-1-methylphenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(hydroxymethyl)-1-methyl-naphtho[1,2-g][1]benzoxole-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
6-(hydroxymethyl)-1-methylnaphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
6-(hydroxymethyl)-1-methylnaphtho[1,2-g]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0PB
Role
alias
Source
TCMBank
Preferred
No
Name
tanshinol a
Role
alias
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
Name
丹参; 丹蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Danshen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
丹蔘(鼠尾草)Salvia spp1-methyl-6-methylol-naphtho[1,2-g]benzofuran-10,11-quinone189290-28-66-(HYDROXYMETHYL)-14-METHYL-12-OXATETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-1(10),2(7),3,5,8,11(15),13-HEPTAENE-16,17-DIONE6-(Hydroxymethyl)-1-methylphenanthro[1,2-b]furan-10,11-dione6-(hydroxymethyl)-1-methyl-naphtho[1,2-g][1]benzoxole-10,11-dione6-(hydroxymethyl)-1-methylnaphtho[1,2-g][1]benzofuran-10,11-dione6-(hydroxymethyl)-1-methylnaphtho[1,2-g]benzofuran-10,11-dioneAC1NT0PB8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal丹参; 丹蔘DAN SHENDanshen
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045500
Npass
NPC36184
Tcmid
20667
Tcmsp
MOL007080
Sym Map
SMIT08588SMIT17852
Tcm Id
643
Pub Chem
5321622
Tcmbank
TCMBANKIN047636TCMBANKIN057338
Etcm Ingredient
Tanshinol A
Itcmdb Generated
ITX-INGREDIENT-F5D6A9FB931FITX-INGREDIENT-457C573B9A94
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64124
Jx
2.1136
Jy
2.17519
Bic
0.70989
Cic
0.81818
Phi
2.58709
Sic
0.81652
Log D
2.993
Sc 0
22
Sc 1
25
Sc 2
38
Alog P
2.993
Chi 0
15.4304
Chi 1
10.6302
Chi 2
9.75956
In Ch I
InChI=1S/C18H12O4/c1-9-8-22-18-13-6-5-11-10(7-19)3-2-4-12(11)15(13)17(21)16(20)14(9)18/h2-6,8,19H,7H2,1H3
Mol Wt
292.2900000000001
Pmi X
111.516
Energy
52.02
Sc 3 C
10
Sc 3 P
58
Smiles
c1([H])c([H])c(c(C(=O)C(=O)c(c(C([H])([H])[H])c([H])o2)c23)c3c([H])c4[H])c4c(C([H])([H])O[H])c1[H]
Zagreb
126
37 Flag
37
Chi 3 C
1.55382
Chi 3 P
9.31462
Chi V 0
11.8432
Chi V 1
6.96123
Chi V 2
5.43958
C Count
18
Kappa 1
15.5232
Kappa 2
5.81717
Kappa 3
2.25921
Mol Log P
3.279520000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.849
Chi 3 Ch
0
Dipole X
-2.32098
Dipole Y
-9.40125
Dipole Z
0.00073
Iac Mean
1.37928
In Ch Ikey
RVBZKTGBLGUYDC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.31081221.3108121121.311
Suppress
1
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
-0.304
Chi V 3 C
0.74099
Chi V 3 P
4.20204
Es Sum D O
24.989
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
3
Hbd Count
1
Iac Total
46.8955
Jurs Rasa
0.66456
Jurs Rncg
0.23937
Jurs Rncs
11.439
Jurs Rpcg
0.29004
Jurs Rpcs
2.24168
Jurs Rpsa
0.33543
Jurs Sasa
448.478
Jurs Tasa
298.043
Jurs Tpsa
150.435
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
81.9805
Shadow Xz
41.2577
Shadow Yz
21.5609
Shadow Nu
4.29333
Tcm Name2
DAN SHEN
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/tanshinol A.mol2
Reference
1157, 1158
Chi V 3 Ch
0
Dipole Mag
9.68351
Es Sum Aa N
0
Es Sum Aa O
5.514
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.448
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9786
Kappa 2 Am
4.38537
Kappa 3 Am
1.59076
Num Hdonors
1
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
10.493
Es Sum Aa Nh
0
Es Sum Aaa C
1.443
Es Sum Aas C
3.198
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.053
Es Sum S Ch3
1.753
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-227.723
Jurs Dpsa 3
62.7281
Jurs Fnsa 1
0.75388
Jurs Fnsa 2
-1.23343
Jurs Fnsa 3
-0.11945
Jurs Fpsa 1
0.24611
Jurs Fpsa 2
0.20032
Jurs Fpsa 3
0.02042
Jurs Pnsa 1
338.1
Jurs Pnsa 2
-553.162
Jurs Pnsa 3
-53.5695
Jurs Ppsa 1
110.377
Jurs Ppsa 3
9.15865
Jurs Wnsa 1
151.631
Jurs Wnsa 2
-248.081
Jurs Wnsa 3
-24.0247
Jurs Wpsa 1
49.5019
Jurs Wpsa 3
4.10745
Num Pi Bonds
0
Tcm Name En
Salvia spp
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
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
-0.122
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
4
Num H Donors
1
Admet Alog P98
2.993
Admet Ext Ppb
3.44863
Drug Likeness
0.699
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
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
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.12227
Shadow Xyfrac
0.69361
Shadow Xzfrac
0.83105
Shadow Yzfrac
0.78319
Strain Energy
33.47
Es Count Ss Ch2
1
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
292.074
Molecular Sasa
460.242
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5994
Shadow Ylength
8.09568
Shadow Zlength
3.40049
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)CO
Molecular Savol
412.487
Molecule Weight
292.3
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.41768
Admet Solubility
-4.578
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)CO
Herb Alias Names
6-(Hydroxymethyl)-1-methylphenanthro[1,2-b]furan-10,11-dione189290-28-6
Minimized Energy
18.55
Molecular Weight
292.070
Molecular Volume
213.68
Molecular Weight
292.285
Molecule Formula
C18H13O4
Num Macro Chains
0
Molecular Formula
C18H12O4
Molecular Formula
C18H12O4
Molecular Formula
C18H12O4
Num Rotatable Bonds
1
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8588.0
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
-4.717
Admet Ext Hepatotoxic
0.74778
Admet Unknown Alog P98
0
Molecular Surface Area
276.72
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
0.266
Admet Ext Ppb Applicability#Md
11.1324
Fda Maximum Daily Dose (Fdamdd)
0.242
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2809
Admet Ext Ppb Applicability#Mdpvalue
0.418407
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
10.9677
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006865
Quantitative Estimate Of Drug Likeness（Qed）
0.699