ITCMDBv1
IngredientID 30832

Tanshinol b

C18H16O4

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Herb: 6Ingredient: 1Target: 13Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30832
Core Entity Id
37453
Source Entity Count
1
Preferred Name
Tanshinol b
Name En
Pubchem Id
124307629
Smiles Canonical
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O
Molecular Formula
C18H16O4
Molecular Weight
296.3220
Inchikey
JVRKHBLVECIWMZ-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O4/c1-9-8-22-17-11-5-6-12-10(4-3-7-18(12,2)21)14(11)16(20)15(19)13(9)17/h5-6,8,21H,3-4,7H2,1-2H3
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O
Cas Id
Ob Score
55.7417
Mol Logp
3.1778
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.7580
Polar Surface Area
67.5000
Molecular Volume
231.1800
Alogp
3.3060

Names

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

Name
Przewaquinone C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tanshinol B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Przewaquinone C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Przewaquinone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Przewaquinone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tanshinol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tanshinol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tanshinol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tanshinol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
przewaquinone c
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
przewaquinone c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tanshinol b
Role
preferred
Source
TCMBank
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
189290-30-0
Role
alias
Source
HERB_v2
Preferred
No
Name
189290-30-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
96839-29-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
96839-29-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734011
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734011
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90914288
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90914288
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6997
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6997
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro(1,2-b)furan-10,11-dione, 6,7,8,9-tetrahydro-6-hydroxy-1,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro(1,2-b)furan-10,11-dione, 6,7,8,9-tetrahydro-6-hydroxy-1,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Przewaquinone C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Przewaquinone C
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16152326
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16152326
Role
alias
Source
HERB_v2
Preferred
No
Name
Tanshinol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tanshinol B
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Przewaquinone C丹蔘DAN SHENDanshen189290-30-06-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione96839-29-1AKOS040734011DTXSID90914288FS-6997Phenanthro(1,2-b)furan-10,11-dione, 6,7,8,9-tetrahydro-6-hydroxy-1,6-dimethyl-SCHEMBL16152326

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040997HBIN045501
Npass
NPC257862
Tcmid
20668
Tcmsp
MOL007069
Sym Map
SMIT08579SMIT17853
Tcm Id
642
Pub Chem
12430762912607156967683
Tcmbank
TCMBANKIN012701TCMBANKIN046156TCMBANKIN054336
Etcm Ingredient
Tanshinol Bprzewaquinone c
Itcmdb Generated
ITX-INGREDIENT-65792D832BEFITX-INGREDIENT-84FCA644CAA9ITX-INGREDIENT-C9F0C3BC5003

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.29989
Jx
2.02473
Jy
2.08641
Bic
0.65703
Cic
1.15953
Phi
2.55095
Sic
0.73998
Log D
3.306
Sc 0
22
Sc 1
25
Sc 2
40
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
3.306
Chi 0
15.6459
Chi 1
10.4155
Chi 2
10.4838
In Ch I
InChI=1S/C18H16O4/c1-9-8-22-17-11-5-6-12-10(4-3-7-18(12,2)21)14(11)16(20)15(19)13(9)17/h5-6,8,21H,3-4,7H2,1-2H3
Mol Wt
296.322
Pmi X
115.126116.261
Energy
46.4246.68
Sc 3 C
13
Sc 3 P
59
Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)Oc12c([C@](C([H])([H])[H])(O[H])C([H])([H])C([H])([H])C1([H])[H])c([H])c([H])c3c2C(=O)C(=O)c(c(C([H])([H])[H])c([H])o4)c34
Zagreb
130
37 Flag
37
Chi 3 C
2.4194
Chi 3 P
9.37927
Chi V 0
12.5253
Chi V 1
7.47814
Chi V 2
6.42273
C Count
18
Kappa 1
15.5232
Kappa 2
5.25
Kappa 3
2.18328
Mol Log P
3.177820000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.218
Chi 3 Ch
0
Dipole X
-1.17926-6.38196
Dipole Y
-3.89068-7.02693
Dipole Z
-0.71617-1.31385
Iac Mean
1.37796
In Ch Ikey
JVRKHBLVECIWMZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
55.74167355.741673155.742
Suppress
0
Tcm Name
丹蔘
Admet Bbb
-0.208
Chi V 3 C
1.1809
Chi V 3 P
4.86342
Es Sum D O
25.075
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
3
Hbd Count
0
Iac Total
52.3626
Jurs Rasa
0.685730.69058
Jurs Rncg
0.24158
Jurs Rncs
8.904589.21521
Jurs Rpcg
0.28532
Jurs Rpcs
2.13635
Jurs Rpsa
0.309410.31426
Jurs Sasa
446.622447.315
Jurs Tasa
306.738308.429
Jurs Tpsa
138.193140.577
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
77.770478.2459
Shadow Xz
43.579344.2958
Shadow Yz
28.196928.3524
Shadow Nu
2.419762.44886
Tcm Name2
DAN SHEN
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/8061.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/przewaquinone C.mol2
Reference
721, 1157
Chi V 3 Ch
0
Dipole Mag
7.24537.50863
Es Sum Aa N
0
Es Sum Aa O
5.539
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.56
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.462
Kappa 2 Am
4.16883
Kappa 3 Am
1.64988
Num Hdonors
1
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
5.165
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.18
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.992
Es Sum S Ch3
3.524
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-292.739-293.494
Jurs Dpsa 3
55.223355.9955
Jurs Fnsa 1
0.827210.82857
Jurs Fnsa 2
-1.31975-1.32191
Jurs Fnsa 3
-0.10853-0.10982
Jurs Fpsa 1
0.171420.17278
Jurs Fpsa 2
0.141830.14295
Jurs Fpsa 3
0.015110.01537
Jurs Pnsa 1
370.027370.058
Jurs Pnsa 2
-590.342-590.391
Jurs Pnsa 3
-48.4715-49.1198
Jurs Ppsa 1
76.563877.2884
Jurs Ppsa 3
6.751766.87574
Jurs Wnsa 1
165.276165.519
Jurs Wnsa 2
-263.681-264.069
Jurs Wnsa 3
-21.6484-21.972
Jurs Wpsa 1
34.195134.5723
Jurs Wpsa 3
3.015483.07562
Num Pi Bonds
0
Tcm Name En
Danshen
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
2.149
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.954
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.306
Admet Ext Ppb
2.62715
Drug Likeness
0.758
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
2.975972.97631
Shadow Xyfrac
0.740570.74316
Shadow Xzfrac
0.617840.62283
Shadow Yzfrac
0.653310.65582
Strain Energy
24.3524.4
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
296.105
Molecular Sasa
462.708
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.118413.1426
Shadow Ylength
8.005038.01114
Shadow Zlength
5.366825.42135
Admet Bbb Level
2
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O
Molecular Savol
409.594
Molecule Weight
296.34
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.11581
Admet Solubility
-4.814
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O
Herb Alias Names
Tanshinol B189290-30-096839-29-16-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dionePhenanthro(1,2-b)furan-10,11-dione, 6,7,8,9-tetrahydro-6-hydroxy-1,6-dimethyl-SCHEMBL16152326DTXSID90914288AKOS040734011FS-6997
Minimized Energy
22.0722.28
Molecular Weight
296.100
Molecular Volume
231.18235.64
Molecular Weight
296.3 g/mol296.317
Molecule Formula
C19H20O3|C19H21O4
Num Macro Chains
0
Molecular Formula
C18H16O4
Molecular Formula
C18H16O4
Molecular Formula
C18H16O4
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
122.57
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.482
Admet Ext Hepatotoxic
1.18683
Admet Unknown Alog P98
0
Molecular Surface Area
290.02
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
67.567.51
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.264
Admet Ext Ppb Applicability#Md
10.300910.301
Fda Maximum Daily Dose (Fdamdd)
0.5200.533
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7277
Admet Ext Ppb Applicability#Mdpvalue
0.8152770.815327
Molecular Fractional Polar Surface Area
0.232
Admet Ext Hepatotoxic Applicability#Md
10.9721
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000525.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00677
Quantitative Estimate Of Drug Likeness（Qed）
0.758