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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17826
- Core Entity Id
- 22987
- Source Entity Count
- 1
- Preferred Name
- Ebracteolatinoside a
- Name En
- Pubchem Id
- 11968444
- Smiles Canonical
- C1=C(NC(=C1)OC(=O)C2=CC(=CC(=C2)O)O)C(=O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C18H19NO11
- Molecular Weight
- 425.3460
- Inchikey
- KHMPAZVBLKWNJU-YYZLIPTLSA-N
- Inchi
- InChI=1S/C18H19NO11/c20-6-11-13(23)14(24)15(25)18(28-11)30-17(27)10-1-2-12(19-10)29-16(26)7-3-8(21)5-9(22)4-7/h1-5,11,13-15,18-25H,6H2/t11-,13-,14+,15-,18+/m1/s1
- Isomeric Smiles
- C1=C(NC(=C1)OC(=O)C2=CC(=CC(=C2)O)O)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3982
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2780
- Polar Surface Area
- 198.9900
- Molecular Volume
- 302.1800
- Alogp
- -0.0130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ebracteolatinoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ebracteolatinoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ebracteolatinoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ebracteolatinoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
月腺大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE XIAN DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EbracteoIate Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
月腺大戟YUE XIAN DA JIEbracteoIate Euphorbia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024773
Npass
NPC192220
Tcmid
6670
Pub Chem
11968444
Tcmbank
TCMBANKIN011736TCMBANKIN055828
Etcm Ingredient
Ebracteolatinoside A
Itcmdb Generated
ITX-INGREDIENT-20F5F4B44FF9ITX-INGREDIENT-22B696F70D5A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85656
Jx
1.55573
Jy
1.68187
Bic
0.72713
Cic
1.05032
Phi
6.72069
Sic
0.78594
Log D
-0.721
Sc 0
30
Sc 1
32
Sc 2
46
Alog P
-0.013
Chi 0
21.9993
Chi 1
14.1888
Chi 2
13.2841
In Ch I
InChI=1S/C18H19NO11/c20-6-11-13(23)14(24)15(25)18(28-11)30-17(27)10-1-2-12(19-10)29-16(26)7-3-8(21)5-9(22)4-7/h1-5,11,13-15,18-25H,6H2/t11-,13-,14+,15-,18+/m1/s1
Mol Wt
425.3460000000001
Pmi X
188.796
Energy
46.62
Sc 3 C
12
Sc 3 P
59
Smiles
C1=C(NC(=C1)OC(=O)C2=CC(=CC(=C2)O)O)C(=O)OC3C(C(C(C(O3)CO)O)O)O
Zagreb
156
Chi 3 C
2.49689
Chi 3 P
11.0616
Chi V 0
15.2051
Chi V 1
8.65008
Chi V 2
6.46644
Kappa 1
24.6387
Kappa 2
10.7448
Kappa 3
6.08101
Mol Log P
-1.398200000000001
Sc 3 Ch
0
Alog P Mr
93.83
Chi 3 Ch
0
Dipole X
3.50255
Dipole Y
-2.41231
Dipole Z
0.02405
Iac Mean
1.65913
In Ch Ikey
KHMPAZVBLKWNJU-YYZLIPTLSA-N
Is Chiral
0
Tcm Name
月腺大戟
Chi V 3 C
0.85681
Chi V 3 P
4.29169
Es Sum D O
24.326
Es Sum T N
0
E Adj Equ
446.411
E Adj Mag
600.168
Hba Count
5
Hbd Count
7
Iac Total
81.2978
Jurs Rasa
0.37257
Jurs Rncg
0.09842
Jurs Rncs
4.45015
Jurs Rpcg
0.17281
Jurs Rpcs
1.3774
Jurs Rpsa
0.62742
Jurs Sasa
628.807
Jurs Tasa
234.28
Jurs Tpsa
394.527
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
112.899
Shadow Xz
63.7734
Shadow Yz
30.3351
Shadow Nu
4.56061
Tcm Name2
YUE XIAN DA JI
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/2643.mol2
Reference
820
Chi V 3 Ch
0
Dipole Mag
4.25295
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
57.315
Es Sum Ss O
15.024
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.1716
Kappa 2 Am
9.09364
Kappa 3 Am
4.98219
Num Hdonors
7
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.593
Es Sum Aa Nh
2.451
Es Sum Aaa C
0
Es Sum Aas C
-1.209
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.979
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-373.755
Jurs Dpsa 3
149.175
Jurs Fnsa 1
0.79719
Jurs Fnsa 2
-3.18769
Jurs Fnsa 3
-0.21123
Jurs Fpsa 1
0.2028
Jurs Fpsa 2
0.3596
Jurs Fpsa 3
0.026
Jurs Pnsa 1
501.281
Jurs Pnsa 2
-2004.44
Jurs Pnsa 3
-132.822
Jurs Ppsa 1
127.526
Jurs Ppsa 3
16.3534
Jurs Wnsa 1
315.209
Jurs Wnsa 2
-1260.41
Jurs Wnsa 3
-83.5193
Jurs Wpsa 1
80.1891
Jurs Wpsa 3
10.2831
Num Pi Bonds
0
Tcm Name En
EbracteoIate Euphorbia
Admet Psa 2 D
201.339
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.689
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.005
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
7
Admet Alog P98
-0.013
Admet Ext Ppb
-17.2138
Drug Likeness
0.278
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
0
Es Count Aas C
5
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
0
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
11
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
17
Organic Count
30
Rad Of Gyration
5.60985
Shadow Xyfrac
0.60241
Shadow Xzfrac
0.7127
Shadow Yzfrac
0.7382
Strain Energy
30.21
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
425.096
Molecular Sasa
587.748
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.2012
Shadow Ylength
9.27713
Shadow Zlength
4.42949
Admet Bbb Level
4
Isomeric Smiles
C1=C(NC(=C1)OC(=O)C2=CC(=CC(=C2)O)O)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
520.05
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.26312
Admet Solubility
-3.139
Canonical Smiles
C1=C(NC(=C1)OC(=O)C2=CC(=CC(=C2)O)O)C(=O)OC3C(C(C(C(O3)CO)O)O)O
Minimized Energy
16.41
Molecular Weight
425.100
Molecular Volume
302.18
Molecular Weight
425.344
Num Macro Chains
0
Molecular Formula
C18H19NO11
Molecular Formula
C18H19NO11
Molecular Formula
C18H19NO11
Num Rotatable Bonds
5
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
322.752
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.686
Admet Ext Hepatotoxic
-5.24782
Admet Unknown Alog P98
0
Molecular Surface Area
390.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
198.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.549
Admet Ext Ppb Applicability#Md
15.6928
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
20.0759
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.509
Admet Ext Hepatotoxic Applicability#Md
13.1318
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.278