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Herb: 2Ingredient: 1Target: 13Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30833
- Core Entity Id
- 37454
- Source Entity Count
- 1
- Preferred Name
- Przewaquinone e
- Name En
- Pubchem Id
- 126072
- Smiles Canonical
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)O)O
- Molecular Formula
- C18H16O5
- Molecular Weight
- 312.3210
- Inchikey
- RTKDBIDPGKCZJS-KZULUSFZSA-N
- Inchi
- InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18-/m1/s1
- Isomeric Smiles
- CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@H]([C@]4(C)O)O
- Cas Id
- 96839-30-4
- Ob Score
- 42.8549
- Mol Logp
- 2.1486
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7280
- Polar Surface Area
- 87.7400
- Molecular Volume
- 241.4700
- Alogp
- 2.3390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Przewaquinone E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Przewaquinone E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Przewaquinone E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Przewaquinone e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Przewaquinone e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-TANSHINDIOL C
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R,7R)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R,7R)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
96839-30-4
Role
alias
Source
HERB_v2
Preferred
No
Name
96839-30-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
97465-71-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
97465-71-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3287734
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3287734
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6,7-dihydroxy-1,6-dimethyl-, (6R,7R)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6,7-dihydroxy-1,6-dimethyl-, (6R,7R)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Przewaquinone D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Przewaquinone D
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14417695
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14417695
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tanshindiol C
Role
alias
Source
HERB_v2
Preferred
No
Name
丹参
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
Aliases
Additional names normalized into the restored final schema.
(-)-TANSHINDIOL C(6R,7R)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione96839-30-497465-71-9CHEMBL3287734Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6,7-dihydroxy-1,6-dimethyl-, (6R,7R)-(-)-Przewaquinone DSCHEMBL14417695Tanshindiol C丹参DAN SHENDanshen
Cross References
Trusted external identifiers retained for this final record.
Cas
96839-30-4
Herb
HBIN040998HBIN045497
Npass
NPC10051
Tcmid
20665
Tcmsp
MOL007152
Sym Map
SMIT08639SMIT17851
Tcm Id
646
Pub Chem
126072
Tcmbank
TCMBANKIN060048TCMBANKIN057337
Etcm Ingredient
Przewaquinone ETanshindiol C
Itcmdb Generated
ITX-INGREDIENT-D9A7AB61944FITX-INGREDIENT-32E07E878C1DITX-INGREDIENT-DF081BE143AA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50139
Jx
2.00039
Jy
2.06837
Bic
0.69114
Cic
1.02216
Phi
2.74625
Sic
0.77403
Log D
2.339
Sc 0
23
Sc 1
26
Sc 2
42
Type
Other ingredients
Alog P
2.339
Chi 0
16.5161
Chi 1
10.8362
Chi 2
10.9027
In Ch I
InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18-/m1/s1
Mol Wt
312.321
Pmi X
120.054
Cas Id
96839-30-4
Energy
47.33
Sc 3 C
14
Sc 3 P
63
Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)O)O
Zagreb
136
Chi 3 C
2.48373
Chi 3 P
10.1757
Chi V 0
12.8428
Chi V 1
7.57971
Chi V 2
6.49731
Kappa 1
16.4674
Kappa 2
5.5
Kappa 3
2.21718
Mol Log P
2.14862
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
83.579
Chi 3 Ch
0
Dipole X
9.83908
Dipole Y
-4.14703
Dipole Z
-0.44053
Iac Mean
1.42211
In Ch Ikey
RTKDBIDPGKCZJS-KZULUSFZSA-N
Is Chiral
0
Ob Score
42.85485242.8548520442.855
Suppress
0
Tcm Name
丹参
Admet Bbb
-0.836
Chi V 3 C
1.19623
Chi V 3 P
5.05475
Es Sum D O
25.109
Es Sum T N
0
E Adj Equ
366.043
E Adj Mag
536.955
Hba Count
3
Hbd Count
1
Iac Total
55.4624
Jurs Rasa
0.61708
Jurs Rncg
0.20212
Jurs Rncs
8.40289
Jurs Rpcg
0.25111
Jurs Rpcs
1.94085
Jurs Rpsa
0.38291
Jurs Sasa
461.069
Jurs Tasa
284.518
Jurs Tpsa
176.551
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
80.9704
Shadow Xz
47.8284
Shadow Yz
28.5334
Shadow Nu
2.64994
Tcm Name2
DAN SHEN
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/8059.mol2
Reference
721;660, 721
Chi V 3 Ch
0
Dipole Mag
10.6864
Es Sum Aa N
0
Es Sum Aa O
5.511
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
20.624
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3585
Kappa 2 Am
4.39906
Kappa 3 Am
1.68825
Num Hdonors
2
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
4.873
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.411
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.14
Es Sum S Ch3
3.261
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-282.823
Jurs Dpsa 3
69.5414
Jurs Fnsa 1
0.8067
Jurs Fnsa 2
-1.5555
Jurs Fnsa 3
-0.13383
Jurs Fpsa 1
0.19329
Jurs Fpsa 2
0.18171
Jurs Fpsa 3
0.017
Jurs Pnsa 1
371.946
Jurs Pnsa 2
-717.191
Jurs Pnsa 3
-61.7019
Jurs Ppsa 1
89.1232
Jurs Ppsa 3
7.83954
Jurs Wnsa 1
171.493
Jurs Wnsa 2
-330.675
Jurs Wnsa 3
-28.4488
Jurs Wpsa 1
41.0919
Jurs Wpsa 3
3.61457
Num Pi Bonds
0
Tcm Name En
Danshen
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
0.769
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.9
Es Sum Sss Nh
0
Es Sum Ssss C
-1.44
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.339
Admet Ext Ppb
1.23663
Drug Likeness
0.728
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
3.2685
Shadow Xyfrac
0.70054
Shadow Xzfrac
0.61259
Shadow Yzfrac
0.65418
Strain Energy
24.82
Es Count Ss Ch2
2
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
312.1
Molecular Sasa
467.935
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3838
Shadow Ylength
8.03561
Shadow Zlength
5.42795
Admet Bbb Level
3
Isomeric Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@H]([C@]4(C)O)O
Molecular Savol
414.863
Molecule Weight
312.34
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.45668
Admet Solubility
-3.777
Canonical Smiles
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC(C4(C)O)O
Herb Alias Names
Tanshindiol C97465-71-996839-30-4(6R,7R)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dioneCHEMBL3287734Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-6,7-dihydroxy-1,6-dimethyl-, (6R,7R)-(-)-Przewaquinone D(-)-TANSHINDIOL CSCHEMBL14417695
Minimized Energy
22.51
Molecular Weight
312.100
Molecular Volume
241.47
Molecular Weight
312.32
Molecule Formula
C18H17O7
Num Macro Chains
0
Molecular Formula
C18H16O5
Molecular Formula
C18H16O5
Molecular Formula
C18H16O5
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
158.072
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.783
Admet Ext Hepatotoxic
0.919329
Admet Unknown Alog P98
0
Molecular Surface Area
300.31
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
0.337
Admet Ext Ppb Applicability#Md
10.7483
Fda Maximum Daily Dose (Fdamdd)
0.587
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0757
Admet Ext Ppb Applicability#Mdpvalue
0.617268
Molecular Fractional Polar Surface Area
0.292
Admet Ext Hepatotoxic Applicability#Md
10.9065
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008309
Quantitative Estimate Of Drug Likeness（Qed）
0.728