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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41286
- Core Entity Id
- 84297
- Source Entity Count
- 1
- Preferred Name
- 1-ketoisocyptotanshinone
- Name En
- Pubchem Id
- 9995530
- Smiles Canonical
- C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1C(=O)CCC2(C)C
- Molecular Formula
- C19H18O4
- Molecular Weight
- 310.3440
- Inchikey
- FUWBBIWGILZPAC-VIFPVBQESA-N
- Inchi
- InChI=1S/C19H18O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9H,6-8H2,1-3H3/t9-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.7690
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 60.4400
- Molecular Volume
- 244.5500
- Alogp
- 2.7690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-ketoisocyptotanshinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-ketoisocyptotanshinone
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
TCMBANKIN004051
Etcm Ingredient
1-ketoisocyptotanshinone
Itcmdb Generated
ITX-INGREDIENT-33C316248FF5ITX-INGREDIENT-88BB32AB4199
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67531
Jx
2.02157
Jy
2.08059
Bic
0.72859
Cic
0.84825
Phi
2.82735
Sic
0.81248
Log D
2.769
Sc 0
23
Sc 1
26
Sc 2
42
Alog P
2.769
Chi 0
16.5161
Chi 1
10.8262
Chi 2
11.021
Pmi X
139.938
Energy
45.63
Sc 3 C
14
Sc 3 P
62
Smiles
C1([H])([H])C(=O)c(c(C(=O)C(=O)C([C@@]([H])(C([H])([H])[H])C([H])([H])O2)=C23)c3c([H])c4[H])c4C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
Zagreb
136
37 Flag
37
Chi 3 C
2.63013
Chi 3 P
9.81963
Chi V 0
13.4864
Chi V 1
7.99723
Chi V 2
7.33084
C Count
19
Kappa 1
16.4674
Kappa 2
5.5
Kappa 3
2.28928
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
86.928
Chi 3 Ch
0
Dipole X
1.97136
Dipole Y
-0.72896
Dipole Z
0.17492
Iac Mean
1.36317
Is Chiral
0
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
-0.261
Chi V 3 C
1.72799
Chi V 3 P
5.328
Es Sum D O
37.81
Es Sum T N
0
E Adj Equ
366.043
E Adj Mag
536.955
Hba Count
4
Hbd Count
0
Iac Total
55.8903
Jurs Rasa
0.73766
Jurs Rncg
0.22063
Jurs Rncs
4.06619
Jurs Rpcg
0.24893
Jurs Rpcs
1.98414
Jurs Rpsa
0.26233
Jurs Sasa
456.424
Jurs Tasa
336.688
Jurs Tpsa
119.736
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
80.9311
Shadow Xz
45.7041
Shadow Yz
30.1967
Shadow Nu
2.3176
V Adj Equ
245.233
V Adj Mag
296.423
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/1-ketoisocyptotanshinone.mol2
Chi V 3 Ch
0
Dipole Mag
2.10908
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.687
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5177
Kappa 2 Am
4.47929
Kappa 3 Am
1.78393
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
3.761
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.173
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.158
Es Sum S Ch3
6.016
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-202.338
Jurs Dpsa 3
51.5704
Jurs Fnsa 1
0.72165
Jurs Fnsa 2
-1.12636
Jurs Fnsa 3
-0.09446
Jurs Fpsa 1
0.27834
Jurs Fpsa 2
0.26189
Jurs Fpsa 3
0.01853
Jurs Pnsa 1
329.381
Jurs Pnsa 2
-514.093
Jurs Pnsa 3
-43.1099
Jurs Ppsa 1
127.043
Jurs Ppsa 3
8.46048
Jurs Wnsa 1
150.337
Jurs Wnsa 2
-234.644
Jurs Wnsa 3
-19.6764
Jurs Wpsa 1
57.9853
Jurs Wpsa 3
3.86156
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
60.832
Es Count Aa N
0
Es Count Aa O
0
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
1.557
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.086
Es Sum Sss Nh
0
Es Sum Ssss C
-0.181
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.769
Admet Ext Ppb
3.63122
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
5
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
3.09389
Shadow Xyfrac
0.7586
Shadow Xzfrac
0.62811
Shadow Yzfrac
0.65599
Strain Energy
28.4
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
310.121
Molecular Sasa
471.947
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.986
Shadow Ylength
8.21526
Shadow Zlength
5.60322
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
2
Molecular Savol
415.019
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.928705
Admet Solubility
-4.892
Minimized Energy
17.23
Molecular Weight
310.120
Molecular Volume
244.55
Molecular Weight
310.344
Num Macro Chains
0
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
0
Molecular Polar Sasa
103.2
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.083
Admet Ext Hepatotoxic
-1.74761
Admet Unknown Alog P98
0
Molecular Surface Area
308.06
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
60.44
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.218
Admet Ext Ppb Applicability#Md
10.9883
Fda Maximum Daily Dose (Fdamdd)
0.246
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5115
Admet Ext Ppb Applicability#Mdpvalue
0.492861
Molecular Fractional Polar Surface Area
0.196
Admet Ext Hepatotoxic Applicability#Md
10.1566
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000948
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.063411
Quantitative Estimate Of Drug Likeness（Qed）
0.597