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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46497
- Core Entity Id
- 89508
- Source Entity Count
- 1
- Preferred Name
- monodydroxytanshinone I
- Name En
- Pubchem Id
- 101493019
- Smiles Canonical
- Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)c(O)ccc12
- Molecular Formula
- C18H12O4
- Molecular Weight
- 292.2850
- Inchikey
- BPLLXEHFWRSRLV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H12O4/c1-8-7-22-18-12-4-3-10-9(2)13(19)6-5-11(10)15(12)17(21)16(20)14(8)18/h3-7,19H,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.8420
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 67.5100
- Molecular Volume
- 216.7700
- Alogp
- 3.8420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
monodydroxytanshinone I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
monodydroxytanshinone I
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
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.
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.
Tcmbank
TCMBANKIN021979
Etcm Ingredient
monodydroxytanshinone I
Itcmdb Generated
ITX-INGREDIENT-14F8165253DBITX-INGREDIENT-E200F827EEFA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.3342
Jx
2.13603
Jy
2.19897
Bic
0.65003
Cic
1.12522
Phi
2.44644
Sic
0.74767
Log D
3.841
Sc 0
22
Sc 1
25
Sc 2
39
Alog P
3.842
Chi 0
15.5935
Chi 1
10.5029
Chi 2
10.0741
Pmi X
109.238
Energy
52.02
Sc 3 C
11
Sc 3 P
59
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])[H])c1O[H]
Zagreb
128
37 Flag
37
Chi 3 C
1.8153
Chi 3 P
9.60063
Chi V 0
12.0587
Chi V 1
6.93172
Chi V 2
5.57401
C Count
18
Kappa 1
15.5232
Kappa 2
5.52268
Kappa 3
2.18328
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
81.768
Chi 3 Ch
0
Dipole X
6.6793
Dipole Y
-4.28339
Dipole Z
0.0005
Iac Mean
1.37928
Is Chiral
0
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
-0.042
Chi V 3 C
0.82848
Chi V 3 P
4.32153
Es Sum D O
24.983
Es Sum T N
0
E Adj Equ
339.377
E Adj Mag
490.261
Hba Count
3
Hbd Count
1
Iac Total
46.8955
Jurs Rasa
0.67199
Jurs Rncg
0.23247
Jurs Rncs
10.4619
Jurs Rpcg
0.28789
Jurs Rpcs
2.36419
Jurs Rpsa
0.328
Jurs Sasa
444.597
Jurs Tasa
298.768
Jurs Tpsa
145.829
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
81.7304
Shadow Xz
40.1362
Shadow Yz
21.5258
Shadow Nu
4.18864
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/monodydroxytanshinone I.mol2
Chi V 3 Ch
0
Dipole Mag
7.93476
Es Sum Aa N
0
Es Sum Aa O
5.512
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.829
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9786
Kappa 2 Am
4.14695
Kappa 3 Am
1.53473
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
8.321
Es Sum Aa Nh
0
Es Sum Aaa C
1.414
Es Sum Aas C
3.3
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.061
Es Sum S Ch3
3.531
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-276.495
Jurs Dpsa 3
57.2928
Jurs Fnsa 1
0.81094
Jurs Fnsa 2
-1.25796
Jurs Fnsa 3
-0.11182
Jurs Fpsa 1
0.18905
Jurs Fpsa 2
0.15502
Jurs Fpsa 3
0.01704
Jurs Pnsa 1
360.546
Jurs Pnsa 2
-559.282
Jurs Pnsa 3
-49.7148
Jurs Ppsa 1
84.0511
Jurs Ppsa 3
7.57798
Jurs Wnsa 1
160.298
Jurs Wnsa 2
-248.655
Jurs Wnsa 3
-22.1031
Jurs Wpsa 1
37.3689
Jurs Wpsa 3
3.36914
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
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
3.842
Admet Ext Ppb
3.70151
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
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 Fragments
1
Num Hydrogens
12
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.24463
Shadow Xyfrac
0.71239
Shadow Xzfrac
0.8287
Shadow Yzfrac
0.7859
Strain Energy
33.4
Es Count Ss Ch2
0
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
454.958
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2431
Shadow Ylength
8.05481
Shadow Zlength
3.40041
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
2
Molecular Savol
407.888
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.2138
Admet Solubility
-5.44
Minimized Energy
18.62
Molecular Weight
292.070
Molecular Volume
216.77
Molecular Weight
292.285
Num Macro Chains
0
Molecular Formula
C18H12O4
Molecular Formula
C18H12O4
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
122.57
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.871
Admet Ext Hepatotoxic
4.09594
Admet Unknown Alog P98
0
Molecular Surface Area
278.28
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
0.269
Admet Ext Ppb Applicability#Md
11.6189
Fda Maximum Daily Dose (Fdamdd)
0.913
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4567
Admet Ext Ppb Applicability#Mdpvalue
0.202762
Molecular Fractional Polar Surface Area
0.242
Admet Ext Hepatotoxic Applicability#Md
11.0442
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000101
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005379
Quantitative Estimate Of Drug Likeness（Qed）
0.640