ITCMDBv1
IngredientID 16163

Tanshinone vi

C18H16O4

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Herb: 3Ingredient: 1Target: 11Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16163
Core Entity Id
21135
Source Entity Count
1
Preferred Name
Tanshinone vi
Name En
Pubchem Id
149138
Smiles Canonical
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)CO
Molecular Formula
C18H16O4
Molecular Weight
296.3220
Inchikey
GRGPQNRHXNRJFL-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19-20H,8H2,1-2H3
Isomeric Smiles
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)CO
Cas Id
65907-75-7
Ob Score
Mol Logp
2.8111
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.8360
Polar Surface Area
74.5900
Molecular Volume
235.9800
Alogp
2.6010

Names

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

Name
Tanshinone Vi
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Danshenxinkun A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Danshenxinkun A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Danshenxinkun a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Danshenxinkun a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tanshinone VI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tanshinone VI
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tanshinone Vi
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tanshinone vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tanshinone vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
danshenxinkun A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丹参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
丹蔘(鼠尾草)
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
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+-)-danshexinkun A
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Phenanthrenedione, 3-hydroxy-2-(2-hydroxy-1-methylethyl)-8-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Phenanthrenedione, 3-hydroxy-2-(2-hydroxy-1-methylethyl)-8-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-3,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-3,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
121064-74-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
121064-74-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
65907-75-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
65907-75-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DANSHENXINKUN A
Role
alias
Source
itcmdb_public
Preferred
No
Name
DANSHENXINKUN A
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20923661
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20923661
Role
alias
Source
itcmdb_public
Preferred
No
Name
I91BP9H8PF
Role
alias
Source
itcmdb_public
Preferred
No
Name
I91BP9H8PF
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinone VI
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinone VI
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-I91BP9H8PF
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-I91BP9H8PF
Role
alias
Source
itcmdb_public
Preferred
No
Name
丹蔘
Role
alias
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.

Danshenxinkun A丹参丹蔘(鼠尾草)DAN SHENDanshenSalvia spp(+-)-danshexinkun A1,4-Phenanthrenedione, 3-hydroxy-2-(2-hydroxy-1-methylethyl)-8-methyl-1-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-3,4-dione121064-74-23-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-1,4-dione65907-75-7DTXSID20923661I91BP9H8PFUNII-I91BP9H8PF丹蔘8.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.

Cas
121064-74-265907-75-7
Herb
HBIN022653HBIN022662HBIN045510
Npass
NPC174611NPC89146
Tcmid
206724631
Sym Map
SMIT14892SMIT27007
Tcm Id
5165636
Pub Chem
149138
Tcmbank
TCMBANKIN020867TCMBANKIN023301TCMBANKIN050625TCMBANKIN057339TCMBANKIN059814
Etcm Ingredient
Danshenxinkun ATanshinone VI
Itcmdb Generated
ITX-INGREDIENT-00520A825CFBITX-INGREDIENT-323DB495F829ITX-INGREDIENT-42304024BB07ITX-INGREDIENT-4460B9CE7D79ITX-INGREDIENT-554DE12E4388ITX-INGREDIENT-8173977E478DITX-INGREDIENT-C95E8158B27CITX-INGREDIENT-F345224E87A9

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.91397
Jx
2.297092.35169
Jy
2.355222.40938
Bic
0.7793
Cic
0.54545
Phi
3.43032
Sic
0.87768
Log D
1.8981.936
Sc 0
22
Sc 1
24
Sc 2
36
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.6012.61
Chi 0
16.0161
Chi 1
10.4684
Chi 2
9.59468
In Ch I
InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19-20H,8H2,1-2H3
Mol Wt
296.322
Pmi X
107.434109.119114.19
Cas Id
65907-75-7
Energy
28.7429.2931.75
Sc 3 C
10
Sc 3 P
53
Smiles
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)COc1([H])c([H])c(c(C(=O)C(=O)C([C@]([H])(C([H])([H])O[H])C([H])([H])[H])=C2O[H])c2c([H])c3[H])c3c(C([H])([H])[H])c1[H]c1([H])c([H])c(c(C(=O)C(O[H])=C([C@]([H])(C([H])([H])O[H])C([H])([H])[H])C2=O)c2c([H])c3[H])c3c(C([H])([H])[H])c1[H]c12c(c(C([H])([H])[H])c([H])c([H])c1[H])c([H])c([H])c3c2C(=O)C(=O)C([C@]([H])(C([H])([H])[H])C([H])([H])O[H])=C3O[H]
Zagreb
120
37 Flag
37
Chi 3 C
1.67922
Chi 3 P
8.926948.92695
Chi V 0
12.3821
Chi V 1
7.12705
Chi V 2
5.6623
C Count
18
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
2.70558
Mol Log P
2.81112
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
84.6284.713
Chi 3 Ch
0
Dipole X
-0.23683-2.421312.68555
Dipole Y
0.199221.865372.87499
Dipole Z
-0.236970.141360.23817
Iac Mean
1.37796
In Ch Ikey
GRGPQNRHXNRJFL-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
丹参丹蔘丹蔘(鼠尾草)
Admet Bbb
-0.553-0.556
Chi V 3 C
0.8576
Chi V 3 P
4.232634.23428
Es Sum D O
24.8925.196
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
2
Hbd Count
2
Iac Total
52.3626
Jurs Rasa
0.660260.663350.68146
Jurs Rncg
0.224410.22452
Jurs Rncs
10.628110.8257
Jurs Rpcg
0.303690.32804
Jurs Rpcs
2.200512.376912.45614
Jurs Rpsa
0.318530.336640.33973
Jurs Sasa
458.397460.037465.666
Jurs Tasa
304.081307.463313.501
Jurs Tpsa
146.536154.316158.204
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.325683.583983.7639
Shadow Xz
43.394445.654145.7073
Shadow Yz
24.867825.180125.5049
Shadow Nu
3.184233.184743.3029
Tcm Name2
DAN SHEN
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/8065.mol2/TCM_database/2007_3d_all/04632.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/danshenxinkun A.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/tanshinone VI.mol2
Reference
658, 1285932, 1162
Chi V 3 Ch
0
Dipole Mag
1.895372.696643.76622
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
19.43919.691
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6295
Kappa 2 Am
5.15855
Kappa 3 Am
2.03538
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.9739.027
Es Sum Aa Nh
0
Es Sum Aaa C
1.548
Es Sum Aas C
1.5341.605
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.502-1.573
Es Sum S Ch3
3.533
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-317.346-320.435-325.581
Jurs Dpsa 3
65.624565.645667.0532
Jurs Fnsa 1
0.846140.848270.84958
Jurs Fnsa 2
-1.49134-1.4958-1.4974
Jurs Fnsa 3
-0.1301-0.13094-0.13117
Jurs Fpsa 1
0.150410.151720.15385
Jurs Fpsa 2
0.107340.108380.1098
Jurs Fpsa 3
0.012220.012590.01282
Jurs Pnsa 1
387.871390.236395.624
Jurs Pnsa 2
-683.624-688.122-697.287
Jurs Pnsa 3
-59.8507-60.0215-61.0795
Jurs Ppsa 1
69.801170.042670.5256
Jurs Ppsa 3
5.602995.794855.97369
Jurs Wnsa 1
177.799179.523184.229
Jurs Wnsa 2
-313.371-316.561-324.703
Jurs Wnsa 3
-27.5137-27.5336-28.4427
Jurs Wpsa 1
32.111132.328732.6165
Jurs Wpsa 3
2.568392.665842.78174
Num Pi Bonds
0
Tcm Name En
DanshenSalvia 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
76.232
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.306
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.586
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.6012.61
Admet Ext Ppb
1.60943.24141
Drug Likeness
0.836
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
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
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
3.194573.199433.20246
Shadow Xyfrac
0.699930.71160.7317
Shadow Xzfrac
0.690880.696870.70564
Shadow Yzfrac
0.682190.697770.70201
Strain Energy
26.8528.5529.07
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
296.105
Molecular Sasa
471.364
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.082414.505714.6268
Shadow Ylength
8.047688.111658.20695
Shadow Zlength
4.421824.428464.55547
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)CO
Molecular Savol
417.225
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.38003-4.51381
Admet Solubility
-3.563-3.583
Canonical Smiles
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)CO
Herb Alias Names
65907-75-7Tanshinone VI121064-74-21-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-3,4-dioneI91BP9H8PFUNII-I91BP9H8PFDTXSID209236613-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-1,4-dione1,4-Phenanthrenedione, 3-hydroxy-2-(2-hydroxy-1-methylethyl)-8-methyl-
Minimized Energy
0.192.442.68
Molecular Weight
296.100
Molecular Volume
235.98240.44241.81
Molecular Weight
296.3 g/mol296.317
Molecule Formula
C18H16O4|C19H21O3
Num Macro Chains
0
Molecular Formula
C18H16O4
Molecular Formula
C18H16O4
Molecular Formula
C18H16O4
Num Rotatable Bonds
2
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.247-4.273
Admet Ext Hepatotoxic
-0.105463-1.81815
Admet Unknown Alog P98
0
Molecular Surface Area
295.7
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
4
Molecular Polar Surface Area
74.5974.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.299
Admet Ext Ppb Applicability#Md
12.940712.9417
Fda Maximum Daily Dose (Fdamdd)
0.832
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.018416.0194
Admet Ext Ppb Applicability#Mdpvalue
0.0068330.006855
Molecular Fractional Polar Surface Area
0.252
Admet Ext Hepatotoxic Applicability#Md
11.693511.6937
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000544
Quantitative Estimate Of Drug Likeness（Qed）
0.291