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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35030
- Core Entity Id
- 42122
- Source Entity Count
- 1
- Preferred Name
- Thalicminine
- Name En
- Pubchem Id
- 167534
- Smiles Canonical
- COC1=C(C=C2C(=C1)C3=C4C(=C(C5=C3C(=NC=C5)C2=O)OC)OCO4)OC
- Molecular Formula
- C20H15NO6
- Molecular Weight
- 365.3410
- Inchikey
- GOQUMRHFJDDYAU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H15NO6/c1-23-12-6-10-11(7-13(12)24-2)17(22)16-14-9(4-5-21-16)18(25-3)20-19(15(10)14)26-8-27-20/h4-7H,8H2,1-3H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C3=C4C(=C(C5=C3C(=NC=C5)C2=O)OC)OCO4)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2007
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5520
- Polar Surface Area
- 76.1100
- Molecular Volume
- 269.2500
- Alogp
- 2.8270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thalicminine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalicminine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalicminine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
thalicminine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16408-77-8
Role
alias
Source
HERB_v2
Preferred
No
Name
16408-77-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one, 4,10,11-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one, 4,10,11-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450614
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450614
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID3090195
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID3090195
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60167704
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60167704
Role
alias
Source
itcmdb_public
Preferred
No
Name
硬水黄连;硬水黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING SHUI HUANG LIAN;YING SHUI HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Slim-top Meadowrue ;Slim-top Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16408-77-87,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one8H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one, 4,10,11-trimethoxy-CHEMBL450614DTXCID3090195DTXSID60167704硬水黄连;硬水黄连YING SHUI HUANG LIAN;YING SHUI HUANG LIANSlim-top Meadowrue ;Slim-top Meadowrue
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046169
Npass
NPC84164
Tcmid
21226
Pub Chem
167534
Tcmbank
TCMBANKIN034661TCMBANKIN057399
Etcm Ingredient
Thalicminine
Itcmdb Generated
ITX-INGREDIENT-70CD4D744F76ITX-INGREDIENT-3D81F76B29E0
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.0323
Jx
1.90697
Jy
2.0127
Bic
0.75513
Cic
0.72258
Phi
3.61233
Sic
0.84803
Log D
2.827
Sc 0
27
Sc 1
31
Sc 2
47
Alog P
2.827
Chi 0
18.7064
Chi 1
13.1894
Chi 2
11.7389
In Ch I
InChI=1S/C20H15NO6/c1-23-12-6-10-11(7-13(12)24-2)17(22)16-14-9(4-5-21-16)18(25-3)20-19(15(10)14)26-8-27-20/h4-7H,8H2,1-3H3
Mol Wt
365.3410000000002
Pmi X
264.496
Energy
68.4
Sc 3 C
12
Sc 3 P
74
Smiles
COC1=C(C=C2C(=C1)C3=C4C(=C(C5=C3C(=NC=C5)C2=O)OC)OCO4)OC
Zagreb
156
Chi 3 C
1.70058
Chi 3 P
11.4589
Chi V 0
14.9132
Chi V 1
8.28535
Chi V 2
6.13704
Kappa 1
18.9927
Kappa 2
7.35626
Kappa 3
2.73484
Mol Log P
3.200700000000001
Sc 3 Ch
0
Alog P Mr
94.789
Chi 3 Ch
0
Dipole X
-3.78938
Dipole Y
0.52595
Dipole Z
-0.00031
Iac Mean
1.56965
In Ch Ikey
GOQUMRHFJDDYAU-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
硬水黄连;硬水黄连
Admet Bbb
-0.439
Chi V 3 C
0.71938
Chi V 3 P
4.94852
Es Sum D O
13.19
Es Sum T N
0
E Adj Equ
444.011
E Adj Mag
616.131
Hba Count
7
Hbd Count
0
Iac Total
65.9256
Jurs Rasa
0.72995
Jurs Rncg
0.15215
Jurs Rncs
2.83678
Jurs Rpcg
0.15874
Jurs Rpcs
1.2269
Jurs Rpsa
0.27004
Jurs Sasa
513.856
Jurs Tasa
375.09
Jurs Tpsa
138.766
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
99.7056
Shadow Xz
42.0787
Shadow Yz
28.8078
Shadow Nu
4.34877
Tcm Name2
YING SHUI HUANG LIAN;YING SHUI HUANG LIAN
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/8357.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.82569
Es Sum Aa N
4.342
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
27.807
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4905
Kappa 2 Am
5.91449
Kappa 3 Am
2.08391
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
6.856
Es Sum Aa Nh
0
Es Sum Aaa C
1.429
Es Sum Aas C
4.838
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.19
Es Sum S Ch3
4.646
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
160.485
Jurs Dpsa 3
65.1476
Jurs Fnsa 1
0.34384
Jurs Fnsa 2
-0.78319
Jurs Fnsa 3
-0.08148
Jurs Fpsa 1
0.65615
Jurs Fpsa 2
0.87724
Jurs Fpsa 3
0.0453
Jurs Pnsa 1
176.685
Jurs Pnsa 2
-402.445
Jurs Pnsa 3
-41.8653
Jurs Ppsa 1
337.171
Jurs Ppsa 3
23.2822
Jurs Wnsa 1
90.7909
Jurs Wnsa 2
-206.799
Jurs Wnsa 3
-21.5128
Jurs Wpsa 1
173.257
Jurs Wpsa 3
11.9637
Num Pi Bonds
0
Tcm Name En
Slim-top Meadowrue ;Slim-top Meadowrue
Admet Psa 2 D
73.212
Es Count Aa N
1
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.077
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
7
Num H Donors
0
Admet Alog P98
2.827
Admet Ext Ppb
3.02725
Drug Likeness
0.552
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
9
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
0
Es Sum Sssss P
0
Num Hacceptors
7
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
24
Organic Count
27
Rad Of Gyration
3.2959
Shadow Xyfrac
0.64737
Shadow Xzfrac
0.83633
Shadow Yzfrac
0.81341
Strain Energy
54.38
Es Count Ss Ch2
1
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
365.09
Molecular Sasa
540.97
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7919
Shadow Ylength
10.4121
Shadow Zlength
3.40139
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(=C1)C3=C4C(=C(C5=C3C(=NC=C5)C2=O)OC)OCO4)OC
Molecular Savol
481.537
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.97588
Admet Solubility
-5.022
Canonical Smiles
COC1=C(C=C2C(=C1)C3=C4C(=C(C5=C3C(=NC=C5)C2=O)OC)OCO4)OC
Herb Alias Names
16408-77-88H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one, 4,10,11-trimethoxy-DTXSID601677047,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),9,11,14,16,18-octaen-13-one8H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-one, 4,10,11-trimethoxy-7,16,17-trimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),9,11,14,16,18-octaen-13-oneCHEMBL450614DTXCID3090195
Minimized Energy
14.02
Molecular Weight
365.090
Molecular Volume
269.25
Molecular Weight
365.3 g/mol
Num Macro Chains
0
Molecular Formula
C20H15NO6
Molecular Formula
C20H15NO6
Molecular Formula
C20H15NO6
Num Rotatable Bonds
3
Num Aromatic Bonds
17
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
3
Molecular Polar Sasa
87.8697
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.939
Admet Ext Hepatotoxic
1.3588
Admet Unknown Alog P98
0
Molecular Surface Area
345.88
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
7
Molecular Polar Surface Area
76.11
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.162
Admet Ext Ppb Applicability#Md
12.777
Fda Maximum Daily Dose (Fdamdd)
0.589
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.3114
Admet Ext Ppb Applicability#Mdpvalue
0.011679
Molecular Fractional Polar Surface Area
0.22
Admet Ext Hepatotoxic Applicability#Md
10.3931
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.035556
Quantitative Estimate Of Drug Likeness（Qed）
0.552