ITCMDBv1
IngredientID 34512

Tanshinone iia

C19H18O3

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Meta-analysis: 11Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34512
Core Entity Id
41555
Source Entity Count
1
Preferred Name
Tanshinone iia
Name En
Pubchem Id
164676
Smiles Canonical
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
Molecular Formula
C19H18O3
Molecular Weight
294.3500
Inchikey
HYXITZLLTYIPOF-UHFFFAOYSA-N
Inchi
InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
Cas Id
568-72-9
Ob Score
49.8870
Mol Logp
4.2479
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.6820
Polar Surface Area
47.2800
Molecular Volume
234.9500
Alogp
4.6600

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Tanshinone Iia
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tanshinone iia
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tanshinone iia
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tanshinone II A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Peucedanum praeruptorum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIAN HU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4GPC9FQG6L
Role
alias
Source
HERB_v2
Preferred
No
Name
4GPC9FQG6L
Role
alias
Source
itcmdb_public
Preferred
No
Name
568-72-9
Role
alias
Source
HERB_v2
Preferred
No
Name
568-72-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C19H18O3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C19H18O3
Role
alias
Source
HERB_v2
Preferred
No
Name
Dan Shen Ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dan Shen Ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinon II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tanshinon II
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinone B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tanshinone B
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinone II
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinone II
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4GPC9FQG6L
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4GPC9FQG6L
Role
alias
Source
itcmdb_public
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

tanshinone II A前胡Peucedanum praeruptorumQIAN HU1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione4GPC9FQG6L568-72-9C19H18O3Dan Shen KetoneTanshinon IITanshinone BTanshinone IIUNII-4GPC9FQG6L9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
568-72-9
Herb
HBIN045506
Npass
NPC238861
Tcmid
2067023205
Tcmsp
MOL007154
Sym Map
SMIT00353SMIT01680
Tcm Id
639
Pub Chem
164676
Tcmbank
TCMBANKIN018645
Itcmdb Generated
ITX-INGREDIENT-7D2E1AE68749

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.29989
Jx
2.0328
Jy
2.08378
Bic
0.65703
Cic
1.15953
Phi
2.56954
Sic
0.73998
Log D
4.66
Sc 0
22
Sc 1
25
Sc 2
40
Type
Blood ingredients,Other ingredients
Alog P
4.66
Chi 0
15.6459
Chi 1
10.4155
Chi 2
10.4838
In Ch I
InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
Mol Wt
294.35
Pmi X
114.602
Cas Id
568-72-9
Energy
45.95
Sc 3 C
13
Sc 3 P
59
Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])c(c([H])c([H])c(c(oc([H])c2C([H])([H])[H])c2C(=O)C3=O)c34)c4C([H])([H])C1([H])[H]
Zagreb
130
37 Flag
37
Chi 3 C
2.4194
Chi 3 P
9.37927
Chi V 0
13.0781
Chi V 1
7.75453
Chi V 2
7.03276
C Count
19
Kappa 1
15.5232
Kappa 2
5.25
Kappa 3
2.18328
Mol Log P
4.247920000000003
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
85.089
Chi 3 Ch
0
Dipole X
-5.02432
Dipole Y
1.77176
Dipole Z
-0.03051
Iac Mean
1.30882
In Ch Ikey
HYXITZLLTYIPOF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.88749.88730004
Suppress
0
Tcm Name
前胡
Admet Bbb
0.54
Chi V 3 C
1.61226
Chi V 3 P
5.15051
Es Sum D O
25.22
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
3
Hbd Count
0
Iac Total
52.353
Jurs Rasa
0.77894
Jurs Rncg
0.23326
Jurs Rncs
4.49874
Jurs Rpcg
0.31895
Jurs Rpcs
2.38811
Jurs Rpsa
0.22105
Jurs Sasa
450.53
Jurs Tasa
350.938
Jurs Tpsa
99.5928
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
78.6864
Shadow Xz
45.5968
Shadow Yz
29.4269
Shadow Nu
2.31516
Tcm Name2
Peucedanum praeruptorum
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/前胡/Peucedanum praeruptorum/Structure/tanshinone II A.mol2
Chi V 3 Ch
0
Dipole Mag
5.32764
Es Sum Aa N
0
Es Sum Aa O
5.601
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.4993
Kappa 2 Am
4.18763
Kappa 3 Am
1.65891
Num Hdonors
0
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
5.624
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.339
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.799
Es Sum S Ch3
6.212
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-297.886
Jurs Dpsa 3
44.9154
Jurs Fnsa 1
0.83059
Jurs Fnsa 2
-1.12661
Jurs Fnsa 3
-0.08473
Jurs Fpsa 1
0.1694
Jurs Fpsa 2
0.12538
Jurs Fpsa 3
0.01496
Jurs Pnsa 1
374.208
Jurs Pnsa 2
-507.568
Jurs Pnsa 3
-38.1732
Jurs Ppsa 1
76.3223
Jurs Ppsa 3
6.7422
Jurs Wnsa 1
168.592
Jurs Wnsa 2
-228.675
Jurs Wnsa 3
-17.1982
Jurs Wpsa 1
34.3855
Jurs Wpsa 3
3.03756
Num Pi Bonds
0
Tcm Name En
QIAN HU
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Admet Psa 2 D
47.155
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.003
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.046
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
4.66
Admet Ext Ppb
2.12799
Drug Likeness
0.682
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
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
2.93108
Shadow Xyfrac
0.74796
Shadow Xzfrac
0.61285
Shadow Yzfrac
0.6476
Strain Energy
23.98
Es Count Ss Ch2
3
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
294.126
Molecular Sasa
472.568
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1244
Shadow Ylength
8.01562
Shadow Zlength
5.66889
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
Molecular Savol
416.374
Molecule Weight
294.37
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.20949
Admet Solubility
-6.458
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
Herb Alias Names
568-72-9Tanshinone IIDan Shen KetoneTanshinone BTanshinon II1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dioneUNII-4GPC9FQG6L4GPC9FQG6LC19H18O3
Minimized Energy
21.97
Molecular Volume
234.95
Molecular Weight
294.344
Molecule Formula
C19H18O3|C19H19O3
Num Macro Chains
0
Molecular Formula
C19H18O3
Molecular Formula
C19H18O3
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
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
87.0685
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.845
Admet Ext Hepatotoxic
-0.88066
Admet Unknown Alog P98
0
Molecular Surface Area
302.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
47.28
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
9.4737
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7646
Admet Ext Ppb Applicability#Mdpvalue
0.979435
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
10.2623
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000529
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.049319