Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34511
- Core Entity Id
- 41554
- Source Entity Count
- 1
- Preferred Name
- Tanshinone i
- Name En
- Pubchem Id
- 114917
- Smiles Canonical
- Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
- Molecular Formula
- C18H12O3
- Molecular Weight
- 276.2910
- Inchikey
- AIGAZQPHXLWMOJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
- Isomeric Smiles
- CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C
- Cas Id
- 568-73-0
- Ob Score
- 29.2650
- Mol Logp
- 4.0956
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5810
- Polar Surface Area
- 47.2800
- Molecular Volume
- 206.4800
- Alogp
- 4.0840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tanshinone I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tanshinone I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tanshinone i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tanshinone i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
丹蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Danshen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
03UUH3J385
Role
alias
Source
HERB_v2
Preferred
No
Name
03UUH3J385
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Dimethylphenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Dimethylphenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
568-73-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
568-73-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinon I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tanshinon I
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tanshinone A
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinone A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tanshinone-I
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinone-I
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-03UUH3J385
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-03UUH3J385
Role
alias
Source
itcmdb_public
Preferred
No
Name
前胡;丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Peucedanum praeruptorum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIAN HU;Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34);8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal;blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15);2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal;blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
丹蔘DAN SHENDanshen03UUH3J3851,6-Dimethylphenanthro[1,2-b]furan-10,11-dione1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione568-73-0Tanshinon ITanshinoneTanshinone ATanshinone-IUNII-03UUH3J385前胡;丹蔘(鼠尾草)Peucedanum praeruptorumQIAN HU;Salvia spp9.化痰止咳平喘药(34-34);8.活血化瘀药(33-33)cough-suppressing and panting-calming medicinal;blood-activating and stasis-resolving medicinal2.清化热痰药(15-15);2.活血调经药(11-11)clearing and heat-phlegm resolving medicinal;blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
568-73-0
Hit
C0427
Herb
HBIN045505HBIN045507
Npass
NPC93241
Tcmid
20669206712067223967
Tcmsp
MOL007157
Sym Map
SMIT00260SMIT01960SMIT02552SMIT02613
Tcm Id
638640192282499324995
Pub Chem
114917
Tcmbank
TCMBANKIN054337TCMBANKIN057824TCMBANKIN059815
Itcmdb Generated
ITX-INGREDIENT-91106850D181ITX-INGREDIENT-6CA988308548
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43993
Jx
2.15535
Jy
2.21104
Bic
0.67615
Cic
0.95238
Phi
2.25486
Sic
0.78317
Log D
4.084
Sc 0
21
Sc 1
24
Sc 2
37
Alog P
4.084
Chi 0
14.7232
Chi 1
10.0922
Chi 2
9.56852
In Ch I
InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
Mol Wt
276.291
Pmi X
106.295
Cas Id
568-73-0
Energy
51.98
Sc 3 C
10
Sc 3 P
56
Smiles
c12c(c(C([H])([H])[H])c([H])c([H])c1[H])c([H])c([H])c(c(oc([H])c3C([H])([H])[H])c3C(=O)C4=O)c24
Zagreb
122
37 Flag
37
Chi 3 C
1.62285
Chi 3 P
9.0002
Chi V 0
11.6888
Chi V 1
6.79145
Chi V 2
5.43924
C Count
18
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.06632
Mol Log P
4.095640000000003
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
80.074
Chi 3 Ch
0
Dipole X
-3.26458
Dipole Y
-3.2725
Dipole Z
0.00005
Iac Mean
1.32217
In Ch Ikey
AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.26529.26509916
Suppress
1
Tcm Name
丹蔘
Admet Bbb
0.362
Chi V 3 C
0.78327
Chi V 3 P
4.1594
Es Sum D O
24.943
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
3
Hbd Count
0
Iac Total
43.6319
Jurs Rasa
0.7627
Jurs Rncg
0.24013
Jurs Rncs
4.93999
Jurs Rpcg
0.3168
Jurs Rpcs
2.29548
Jurs Rpsa
0.23729
Jurs Sasa
434.154
Jurs Tasa
331.132
Jurs Tpsa
103.022
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
78.6282
Shadow Xz
37.3555
Shadow Yz
21.4725
Shadow Nu
3.89622
Tcm Name2
DAN SHEN
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/8062.mol2
Reference
4, 658, 4260, 4538, 4944, 5032, 5505, 5508
Chi V 3 Ch
0
Dipole Mag
4.62241
Es Sum Aa N
0
Es Sum Aa O
5.538
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
12.0906
Kappa 2 Am
3.91645
Kappa 3 Am
1.42983
Num Hdonors
0
Num Chains
4
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
11.161
Es Sum Aa Nh
0
Es Sum Aaa C
1.8
Es Sum Aas C
3.869
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.921
Es Sum S Ch3
3.773
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-280.543
Jurs Dpsa 3
44.838
Jurs Fnsa 1
0.82309
Jurs Fnsa 2
-1.08449
Jurs Fnsa 3
-0.08766
Jurs Fpsa 1
0.1769
Jurs Fpsa 2
0.13183
Jurs Fpsa 3
0.01562
Jurs Pnsa 1
357.349
Jurs Pnsa 2
-470.833
Jurs Pnsa 3
-38.0541
Jurs Ppsa 1
76.8053
Jurs Ppsa 3
6.78389
Jurs Wnsa 1
155.144
Jurs Wnsa 2
-204.414
Jurs Wnsa 3
-16.5214
Jurs Wpsa 1
33.3453
Jurs Wpsa 3
2.94525
Num Pi Bonds
0
Tcm Name En
Danshen
Level1 Name
9.化痰止咳平喘药(34-34);8.活血化瘀药(33-33)
Level2 Name
2.清化热痰药(15-15);2.活血调经药(11-11)
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
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
3
Num H Donors
0
Admet Alog P98
4.084
Admet Ext Ppb
3.56528
Drug Likeness
0.581
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
3.04599
Shadow Xyfrac
0.73862
Shadow Xzfrac
0.82918
Shadow Yzfrac
0.7859
Strain Energy
33.19
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
276.079
Molecular Sasa
445.322
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2487
Shadow Ylength
8.03492
Shadow Zlength
3.40039
Level1 Name En
cough-suppressing and panting-calming medicinal;blood-activating and stasis-resolving medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal;blood-activating menstruationregulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C
Molecular Savol
398.755
Molecule Weight
276.28|276.3
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.52219
Admet Solubility
-6.05
Canonical Smiles
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C
Herb Alias Names
568-73-0Tanshinone ATanshinon ITanshinone1,6-Dimethylphenanthro[1,2-b]furan-10,11-dioneTanshinone-IUNII-03UUH3J38503UUH3J3851,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione
Minimized Energy
18.79
Molecular Volume
206.48
Molecular Weight
276.286
Molecule Formula
C18H12O3|C18H13O3|C18H16O4
Num Macro Chains
0
Molecular Formula
C18H12O3
Molecular Formula
C18H12O3
Num Rotatable Bonds
0
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
260.0
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
-5.514
Admet Ext Hepatotoxic
2.20392
Admet Unknown Alog P98
0
Molecular Surface Area
266.98
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
0.195
Admet Ext Ppb Applicability#Md
10.4237
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9766
Admet Ext Ppb Applicability#Mdpvalue
0.767888
Molecular Fractional Polar Surface Area
0.177
Admet Ext Hepatotoxic Applicability#Md
10.3799
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000028
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.036773