Relationship Network
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
- 46860
- Core Entity Id
- 89871
- Source Entity Count
- 1
- Preferred Name
- Isotanshinone Iib
- Name En
- Pubchem Id
- 184102
- Smiles Canonical
- Cc1coc2c1C(=O)c1ccc3c(c1C2=O)CCC[C@@]3(C)CO
- Molecular Formula
- C19H18O4
- Molecular Weight
- 310.3440
- Inchikey
- VIDDDTBBUDIKKK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O4/c1-10-8-23-18-14(10)16(21)12-5-6-13-11(15(12)17(18)22)4-3-7-19(13,2)9-20/h5-6,8,20H,3-4,7,9H2,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- 21.0678
- Mol Logp
- 3.5700
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 67.5100
- Molecular Volume
- 247.3000
- Alogp
- 3.5700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isotanshinone Iib
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isotanshinone IIB
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isotanshinone IIB
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.
Pub Chem
184102
Tcmbank
TCMBANKIN023275
Etcm Ingredient
isotanshinone IIB
Itcmdb Generated
ITX-INGREDIENT-15D76DF1760BITX-INGREDIENT-EA70564D9732
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53421
Jx
1.96068
Jy
2.01715
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
Other ingredients
Alog P
3.57
Chi 0
16.353
Chi 1
10.9762
Chi 2
10.5028
Pmi X
113.807
Energy
46.62
Sc 3 C
13
Sc 3 P
62
Smiles
C1([H])([H])C([H])([H])c(c(C(=O)c(oc([H])c2C([H])([H])[H])c2C3=O)c3c([H])c4[H])c4[C@@](C([H])([H])O[H])(C([H])([H])[H])C1([H])[H]
Zagreb
134
37 Flag
37
Chi 3 C
2.1715
Chi 3 P
9.97653
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
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
86.863
Chi 3 Ch
0
Dipole X
-3.30807
Dipole Y
-9.47657
Dipole Z
0.35898
Iac Mean
1.36317
Is Chiral
0
Ob Score
21.06783944
Suppress
0
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
-0.126
Chi V 3 C
1.3837
Chi V 3 P
5.34737
Es Sum D O
25.72
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
0.70479
Jurs Rncg
0.23559
Jurs Rncs
10.097
Jurs Rpcg
0.26917
Jurs Rpcs
2.14544
Jurs Rpsa
0.2952
Jurs Sasa
464.001
Jurs Tasa
327.026
Jurs Tpsa
136.974
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
81.4653
Shadow Xz
48.0597
Shadow Yz
29.6476
Shadow Nu
2.50219
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/isotanshinone IIB.mol2
Chi V 3 Ch
0
Dipole Mag
10.0438
Es Sum Aa N
0
Es Sum Aa O
5.375
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 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
5.119
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.081
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.346
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
-262.085
Jurs Dpsa 3
60.4859
Jurs Fnsa 1
0.78241
Jurs Fnsa 2
-1.3133
Jurs Fnsa 3
-0.11304
Jurs Fpsa 1
0.21758
Jurs Fpsa 2
0.17599
Jurs Fpsa 3
0.01732
Jurs Pnsa 1
363.043
Jurs Pnsa 2
-609.369
Jurs Pnsa 3
-52.4493
Jurs Ppsa 1
100.958
Jurs Ppsa 3
8.03659
Jurs Wnsa 1
168.452
Jurs Wnsa 2
-282.748
Jurs Wnsa 3
-24.3365
Jurs Wpsa 1
46.8446
Jurs Wpsa 3
3.72898
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
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
-0.316977
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
2.9867
Shadow Xyfrac
0.70562
Shadow Xzfrac
0.59386
Shadow Yzfrac
0.64255
Strain Energy
24.57
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
14.23
Shadow Ylength
8.11323
Shadow Zlength
5.687
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
2
Molecular Savol
430.106
Molecule Weight
310.37
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.48897
Admet Solubility
-5.012
Minimized Energy
22.05
Molecular Weight
310.120
Molecular Volume
247.3
Molecular Weight
310.344
Molecule Formula
C18H12O3
Num Macro Chains
0
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
Num Aromatic Bonds
11
Num Aromatic Rings
2
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
1
Molecular Polar Sasa
122.57
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.716
Admet Ext Hepatotoxic
-2.83324
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
10.4243
Fda Maximum Daily Dose (Fdamdd)
0.677
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.38
Admet Ext Ppb Applicability#Mdpvalue
0.767616
Molecular Fractional Polar Surface Area
0.216
Admet Ext Hepatotoxic Applicability#Md
10.4989
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.026936
Quantitative Estimate Of Drug Likeness（Qed）
0.750