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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42344
- Core Entity Id
- 85355
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxytanshinone IIB
- Name En
- Pubchem Id
- 162829560
- Smiles Canonical
- Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)[C@]2(C)CO
- Molecular Formula
- C19H18O5
- Molecular Weight
- 326.3430
- Inchikey
- PTDFDQOICMYXKP-ORAYPTAESA-N
- Inchi
- InChI=1S/C19H18O5/c1-9-7-24-18-11-3-5-12-10(4-6-13(21)19(12,2)8-20)15(11)17(23)16(22)14(9)18/h3,5,7,13,20-21H,4,6,8H2,1-2H3/t13-,19+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.4680
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 87.7400
- Molecular Volume
- 254.1600
- Alogp
- 2.4680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-hydroxytanshinone IIB
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxytanshinone IIB
Role
preferred
Source
ETCM_v2
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
TCMBANKIN007620
Etcm Ingredient
3-hydroxytanshinone IIB
Itcmdb Generated
ITX-INGREDIENT-4B1EAEDF75B2ITX-INGREDIENT-C18C75A99739
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72017
Jx
1.99066
Jy
2.05425
Bic
0.72822
Cic
0.86478
Phi
3.10981
Sic
0.81138
Log D
2.468
Sc 0
24
Sc 1
27
Sc 2
43
Alog P
2.468
Chi 0
17.2233
Chi 1
11.3969
Chi 2
10.9407
Pmi X
127.589
Energy
47.06
Sc 3 C
14
Sc 3 P
66
Smiles
C1([H])([H])C([H])([H])c(c(C(=O)C(=O)c(c(C([H])([H])[H])c([H])o2)c23)c3c([H])c4[H])c4[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[H]
Zagreb
140
37 Flag
37
Chi 3 C
2.26581
Chi 3 P
10.6846
Chi V 0
13.5499
Chi V 1
8.02589
Chi V 2
6.92537
C Count
19
Kappa 1
17.4156
Kappa 2
6.02055
Kappa 3
2.33333
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
88.378
Chi 3 Ch
0
Dipole X
11.9639
Dipole Y
-6.0047
Dipole Z
-0.44691
Iac Mean
1.4071
Is Chiral
0
Tcm Name
丹蔘(鼠尾草)
Admet Bbb
-0.796
Chi V 3 C
1.37374
Chi V 3 P
5.53981
Es Sum D O
25.299
Es Sum T N
0
E Adj Equ
381.629
E Adj Mag
552.659
Hba Count
3
Hbd Count
2
Iac Total
59.0984
Jurs Rasa
0.63666
Jurs Rncg
0.19819
Jurs Rncs
7.38997
Jurs Rpcg
0.26146
Jurs Rpcs
2.02079
Jurs Rpsa
0.36333
Jurs Sasa
471.169
Jurs Tasa
299.976
Jurs Tpsa
171.194
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
83.8493
Shadow Xz
51.5081
Shadow Yz
29.4974
Shadow Nu
2.49802
V Adj Equ
258.546
V Adj Mag
310.764
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/3-hydroxytanshinone IIB.mol2
Chi V 3 Ch
0
Dipole Mag
13.3936
Es Sum Aa N
0
Es Sum Aa O
5.55
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
20.147
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2972
Kappa 2 Am
4.87902
Kappa 3 Am
1.80181
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
2
Es Count T N
0
Es Sum Aa Ch
5.078
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.897
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.08
Es Sum S Ch3
3.523
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-247.516
Jurs Dpsa 3
69.7082
Jurs Fnsa 1
0.76266
Jurs Fnsa 2
-1.52129
Jurs Fnsa 3
-0.12928
Jurs Fpsa 1
0.23733
Jurs Fpsa 2
0.21428
Jurs Fpsa 3
0.01867
Jurs Pnsa 1
359.343
Jurs Pnsa 2
-716.783
Jurs Pnsa 3
-60.9112
Jurs Ppsa 1
111.827
Jurs Ppsa 3
8.79699
Jurs Wnsa 1
169.311
Jurs Wnsa 2
-337.726
Jurs Wnsa 3
-28.6995
Jurs Wpsa 1
52.6893
Jurs Wpsa 3
4.14487
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
88.786
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.696
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.691
Es Sum Sss Nh
0
Es Sum Ssss C
-0.842
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.468
Admet Ext Ppb
-0.408742
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
24
Rad Of Gyration
3.36837
Shadow Xyfrac
0.72831
Shadow Xzfrac
0.62404
Shadow Yzfrac
0.64003
Strain Energy
25.01
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
326.115
Molecular Sasa
492.715
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3592
Shadow Ylength
8.01766
Shadow Zlength
5.7482
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
3
Molecular Savol
435.375
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.8462
Admet Solubility
-3.843
Minimized Energy
22.05
Molecular Weight
326.120
Molecular Volume
254.16
Molecular Weight
326.343
Num Macro Chains
0
Molecular Formula
C19H18O5
Molecular Formula
C19H18O5
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
158.072
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.071
Admet Ext Hepatotoxic
-1.94378
Admet Unknown Alog P98
0
Molecular Surface Area
321.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
87.74
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.32
Admet Ext Ppb Applicability#Md
11.4578
Fda Maximum Daily Dose (Fdamdd)
0.880
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.2677
Admet Ext Ppb Applicability#Mdpvalue
0.265614
Molecular Fractional Polar Surface Area
0.272
Admet Ext Hepatotoxic Applicability#Md
11.0821
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004758
Quantitative Estimate Of Drug Likeness（Qed）
0.784