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Herb: 10Ingredient: 1Links: 10
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35092
- Core Entity Id
- 42191
- Source Entity Count
- 1
- Preferred Name
- Thaliglucinone
- Name En
- Pubchem Id
- 182266
- Smiles Canonical
- CN(C)CCC1=CC(=C2C3=C1C=CC4=CC5=C(C(=C43)C(=O)O2)OCO5)OC
- Molecular Formula
- C21H19NO5
- Molecular Weight
- 365.3850
- Inchikey
- ZLVXQJKCDNGHDK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H19NO5/c1-22(2)7-6-11-8-14(24-3)20-17-13(11)5-4-12-9-15-19(26-10-25-15)18(16(12)17)21(23)27-20/h4-5,8-9H,6-7,10H2,1-3H3
- Isomeric Smiles
- CN(C)CCC1=CC(=C2C3=C1C=CC4=CC5=C(C(=C43)C(=O)O2)OCO5)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.3786
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4080
- Polar Surface Area
- 57.2300
- Molecular Volume
- 283.3100
- Alogp
- 3.3950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thaliglucinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thaliglucinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thaliglucinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thaliglucinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
thaliglucinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-(2-(dimethylamino)ethyl)-14-methoxy-3,5,16-trioxapentacyclo(9.6.2.02,6.08,18.015,19)nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-17-one
Role
alias
Source
HERB_v2
Preferred
No
Name
12-(2-(dimethylamino)ethyl)-14-methoxy-3,5,16-trioxapentacyclo(9.6.2.02,6.08,18.015,19)nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-17-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-[2-(DIMETHYLAMINO)ETHYL]-14-METHOXY-3,5,16-TRIOXAPENTACYCLO[9.6.2.0(2),?.0?,(1)?.0(1)?,(1)?]NONADECA-1(18),2(6),7,9,11,13,15(19)-HEPTAEN-17-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
35988-96-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
35988-96-6
Role
alias
Source
TCMBank
Preferred
No
Name
35988-96-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4AMH
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID20112038
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20112038
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60189547
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60189547
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60189547
Role
alias
Source
HERB_v2
Preferred
No
Name
thaliglucinone
Role
alias
Source
TCMBank
Preferred
No
Name
柄果唐松草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BING GUO TANG SONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Stalkedfruit Meadowrue*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-(2-(dimethylamino)ethyl)-14-methoxy-3,5,16-trioxapentacyclo(9.6.2.02,6.08,18.015,19)nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-17-one12-[2-(DIMETHYLAMINO)ETHYL]-14-METHOXY-3,5,16-TRIOXAPENTACYCLO[9.6.2.0(2),?.0?,(1)?.0(1)?,(1)?]NONADECA-1(18),2(6),7,9,11,13,15(19)-HEPTAEN-17-ONE35988-96-6AC1L4AMHDTXCID20112038DTXSID60189547柄果唐松草BING GUO TANG SONG CAOStalkedfruit Meadowrue*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046202
Npass
NPC153319
Tcmid
21241
Sym Map
SMIT17928
Tcm Id
2074220743207442074520746207472074824022515
Pub Chem
182266
Tcmbank
TCMBANKIN017487TCMBANKIN054700
Etcm Ingredient
Thaliglucinone
Itcmdb Generated
ITX-INGREDIENT-D7DD195DF925ITX-INGREDIENT-A843FE6524E3
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.28248
Jx
1.836
Jy
1.92431
Bic
0.80468
Cic
0.4724
Phi
3.78608
Sic
0.90064
Log D
1.842
Sc 0
27
Sc 1
31
Sc 2
47
Type
Other ingredients
Alog P
3.395
Chi 0
18.7064
Chi 1
13.0797
Chi 2
12.336
In Ch I
InChI=1S/C21H19NO5/c1-22(2)7-6-11-8-14(24-3)20-17-13(11)5-4-12-9-15-19(26-10-25-15)18(16(12)17)21(23)27-20/h4-5,8-9H,6-7,10H2,1-3H3
Mol Wt
365.3850000000002
Pmi X
193.344
Energy
49.44
Sc 3 C
12
Sc 3 P
70
Smiles
CN(C)CCC1=CC(=C2C3=C1C=CC4=CC5=C(C(=C43)C(=O)O2)OCO5)OC
Zagreb
156
Chi 3 C
2.05219
Chi 3 P
10.8672
Chi V 0
15.4192
Chi V 1
8.83993
Chi V 2
7.08146
Kappa 1
18.9927
Kappa 2
7.35626
Kappa 3
3.05632
Mol Log P
3.378600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.732
Chi 3 Ch
0
Dipole X
3.24376
Dipole Y
-9.8068
Dipole Z
-0.24639
Iac Mean
1.51141
In Ch Ikey
ZLVXQJKCDNGHDK-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
柄果唐松草
Admet Bbb
0.003
Chi V 3 C
1.02287
Chi V 3 P
5.19199
Es Sum D O
12.819
Es Sum T N
0
E Adj Equ
444.011
E Adj Mag
616.131
Hba Count
5
Hbd Count
0
Iac Total
69.5249
Jurs Rasa
0.76271
Jurs Rncg
0.16709
Jurs Rncs
3.04357
Jurs Rpcg
0.27675
Jurs Rpcs
2.74055
Jurs Rpsa
0.23728
Jurs Sasa
536.43
Jurs Tasa
409.145
Jurs Tpsa
127.284
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
100.293
Shadow Xz
52.1418
Shadow Yz
30.5355
Shadow Nu
3.86202
Tcm Name2
BING GUO TANG SONG CAO
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/8368.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
10.3323
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
0
Es Sum Ss O
22.361
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7969
Kappa 2 Am
6.08589
Kappa 3 Am
2.4222
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.994
Es Sum Aa Nh
0
Es Sum Aaa C
3.723
Es Sum Aas C
3.673
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.443
Es Sum S Ch3
5.69
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.141
Jurs Dpsa 1
-181.386
Jurs Dpsa 3
57.76
Jurs Fnsa 1
0.66906
Jurs Fnsa 2
-1.38764
Jurs Fnsa 3
-0.07586
Jurs Fpsa 1
0.33093
Jurs Fpsa 2
0.36029
Jurs Fpsa 3
0.03182
Jurs Pnsa 1
358.908
Jurs Pnsa 2
-744.367
Jurs Pnsa 3
-40.6901
Jurs Ppsa 1
177.522
Jurs Ppsa 3
17.0699
Jurs Wnsa 1
192.529
Jurs Wnsa 2
-399.3
Jurs Wnsa 3
-21.8274
Jurs Wpsa 1
95.2279
Jurs Wpsa 3
9.15679
Num Pi Bonds
0
Tcm Name En
Stalkedfruit Meadowrue*
Admet Psa 2 D
56.373
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.872
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
6
Num H Donors
0
Admet Alog P98
3.395
Admet Ext Ppb
4.54366
Drug Likeness
0.408
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
4
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
1
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
23
Organic Count
27
Rad Of Gyration
3.97568
Shadow Xyfrac
0.61619
Shadow Xzfrac
0.73051
Shadow Yzfrac
0.72454
Strain Energy
44.89
Es Count Ss Ch2
3
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
365.126
Molecular Sasa
551.618
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6029
Shadow Ylength
9.80325
Shadow Zlength
4.29901
Admet Bbb Level
1
Isomeric Smiles
CN(C)CCC1=CC(=C2C3=C1C=CC4=CC5=C(C(=C43)C(=O)O2)OCO5)OC
Molecular Savol
486.963
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.210495
Admet Solubility
-5.669
Canonical Smiles
CN(C)CCC1=CC(=C2C3=C1C=CC4=CC5=C(C(=C43)C(=O)O2)OCO5)OC
Herb Alias Names
35988-96-6DTXSID6018954712-(2-(dimethylamino)ethyl)-14-methoxy-3,5,16-trioxapentacyclo(9.6.2.02,6.08,18.015,19)nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-17-one12-[2-(dimethylamino)ethyl]-14-methoxy-3,5,16-trioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-17-oneDTXCID20112038
Minimized Energy
4.55
Molecular Weight
365.130
Molecular Volume
283.31
Molecular Weight
365.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H19NO5
Molecular Formula
C21H19NO5
Molecular Formula
C21H19NO5
Num Rotatable Bonds
4
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
62.7385
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.38
Admet Ext Hepatotoxic
3.8129
Admet Unknown Alog P98
0
Molecular Surface Area
355.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
57.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.113
Admet Ext Ppb Applicability#Md
14.0703
Fda Maximum Daily Dose (Fdamdd)
0.737
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.8196
Admet Ext Ppb Applicability#Mdpvalue
0.000076
Molecular Fractional Polar Surface Area
0.161
Admet Ext Hepatotoxic Applicability#Md
11.6603
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000618
Quantitative Estimate Of Drug Likeness（Qed）
0.408