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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33109
- Core Entity Id
- 39995
- Source Entity Count
- 1
- Preferred Name
- Sennidin c
- Name En
- Pubchem Id
- 5321255
- Smiles Canonical
- O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c1cccc(O)c1C2=O
- Molecular Formula
- C30H20O9
- Molecular Weight
- 524.4810
- Inchikey
- PXSKWUOTHDALDG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H20O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,22-23,31-35H,11H2,(H,38,39)
- Isomeric Smiles
- C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)CO
- Cas Id
- 37271-16-2
- Ob Score
- 1.2779
- Mol Logp
- 3.7523
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2330
- Polar Surface Area
- 172.5800
- Molecular Volume
- 379.3500
- Alogp
- 4.0340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sennidin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sennidin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sennidin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sennidin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sennidin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
唐古特大黄;大黄;掌叶大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TANG GU TE DA HUANG; DA HUANG; ZHANG YE DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tangut Rhubarb ; Medicinal Rhubarb ; Sorrel Rhubarb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9,9'-Bianthracene)-2-carboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-2'-(hydroxymethyl)-10,10'-dioxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9,9'-Bianthracene)-2-carboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-2'-(hydroxymethyl)-10,10'-dioxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
5355-93-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5355-93-1
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(2,4-Dimethoxy-phenyl)-2-methyl-3-nitro-benzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(2,4-Dimethoxy-phenyl)-2-methyl-3-nitro-benzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27294061
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27294061
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-XZ21W15V3Z
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-XZ21W15V3Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
XZ21W15V3Z
Role
alias
Source
HERB_v2
Preferred
No
Name
XZ21W15V3Z
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
唐古特大黄;大黄;掌叶大黄TANG GU TE DA HUANG; DA HUANG; ZHANG YE DA HUANGTangut Rhubarb ; Medicinal Rhubarb ; Sorrel Rhubarb(9,9'-Bianthracene)-2-carboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-2'-(hydroxymethyl)-10,10'-dioxo-5355-93-1N-(2,4-Dimethoxy-phenyl)-2-methyl-3-nitro-benzamideQ27294061UNII-XZ21W15V3ZXZ21W15V3Z
Cross References
Trusted external identifiers retained for this final record.
Cas
37271-16-2
Herb
HBIN043751
Tcmid
1973319736
Tcmsp
MOL002272MOL002275
Sym Map
SMIT04548SMIT04550SMIT17677SMIT17679
Tcm Id
1027
Pub Chem
5321255
Tcmbank
TCMBANKIN057223
Etcm Ingredient
Sennidin C
Itcmdb Generated
ITX-INGREDIENT-8D3D959D57DAITX-INGREDIENT-D3BFC0CED918
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68631
Jx
1.74397
Jy
1.79309
Bic
0.62664
Cic
1.59909
Phi
5.666
Sic
0.69745
Log D
-0.064
Sc 0
39
Sc 1
44
Sc 2
68
Alog P
4.034
Chi 0
27.7478
Chi 1
18.6331
Chi 2
17.8299
In Ch I
InChI=1S/C30H20O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,22-23,31-35H,11H2,(H,38,39)
Mol Wt
524.4810000000003
Pmi X
759.455
Cas Id
37271-16-2
Energy
88.48
Sc 3 C
19
Sc 3 P
102
Smiles
c12c(C(=O)c(c(O[H])c([H])c(C([H])([H])O[H])c3[H])c3[C@@]1([H])[C@@]4([H])c(c([H])c(C(=O)O[H])c([H])c5O[H])c5C(=O)c(c(O[H])c([H])c([H])c6[H])c46)c(O[H])c([H])c([H])c2[H]
Zagreb
224
Chi 3 C
3.24283
Chi 3 P
15.9304
Chi V 0
20.0433
Chi V 1
11.9357
Chi V 2
9.59836
Kappa 1
29.0888
Kappa 2
11.2504
Kappa 3
4.73356
Mol Log P
3.752300000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
139.069
Chi 3 Ch
0
Dipole X
-3.18515
Dipole Y
6.69421
Dipole Z
0.06856
Iac Mean
1.439
In Ch Ikey
PXSKWUOTHDALDG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.2779121521.277912152;3.993999443
Suppress
1
Tcm Name
唐古特大黄;大黄;掌叶大黄
Chi V 3 C
1.35708
Chi V 3 P
7.5166
Es Sum D O
39.095
Es Sum T N
0
E Adj Equ
710.218
E Adj Mag
963.895
Hba Count
3
Hbd Count
5
Iac Total
84.9013
Jurs Rasa
0.49866
Jurs Rncg
0.11017
Jurs Rncs
5.09989
Jurs Rpcg
0.20633
Jurs Rpcs
1.49508
Jurs Rpsa
0.50133
Jurs Sasa
643.217
Jurs Tasa
320.747
Jurs Tpsa
322.47
Num Atoms
39
Num Bonds
44
Num Rings
6
Shadow Xy
135.393
Shadow Xz
53.8252
Shadow Yz
53.7798
Shadow Nu
2.59107
Tcm Name2
TANG GU TE DA HUANG; DA HUANG; ZHANG YE DA HUANG
V Adj Equ
485.012
V Adj Mag
568.43
Mol2 Path
/TCM_database/2003_3d_all/7659.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
7.41366
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
62.831
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.9567
Kappa 2 Am
8.8543
Kappa 3 Am
3.53498
Num Hdonors
6
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
6
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
13.853
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.218
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.709
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
-404.589
Jurs Dpsa 3
127.075
Jurs Fnsa 1
0.8145
Jurs Fnsa 2
-2.89535
Jurs Fnsa 3
-0.18075
Jurs Fpsa 1
0.18549
Jurs Fpsa 2
0.26082
Jurs Fpsa 3
0.01681
Jurs Pnsa 1
523.903
Jurs Pnsa 2
-1862.33
Jurs Pnsa 3
-116.258
Jurs Ppsa 1
119.314
Jurs Ppsa 3
10.8165
Jurs Wnsa 1
336.983
Jurs Wnsa 2
-1197.88
Jurs Wnsa 3
-74.7792
Jurs Wpsa 1
76.7447
Jurs Wpsa 3
6.95733
Num Pi Bonds
0
Tcm Name En
Tangut Rhubarb ; Medicinal Rhubarb ; Sorrel Rhubarb
Admet Psa 2 D
176.795
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.463
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.891
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
4.034
Admet Ext Ppb
0.878939
Drug Likeness
0.233
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
14
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
8
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
32
Organic Count
39
Rad Of Gyration
3.83443
Shadow Xyfrac
0.73239
Shadow Xzfrac
0.69869
Shadow Yzfrac
0.75378
Strain Energy
80.41
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
524.111
Molecular Sasa
693.612
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1283
Shadow Ylength
13.0846
Shadow Zlength
5.45268
Admet Bbb Level
4
Isomeric Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)CO
Molecular Savol
623.581
Molecule Weight
524.5
Num Atom Classes
39
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.04885
Admet Solubility
-6.033
Canonical Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)CO
Herb Alias Names
XZ21W15V3ZUNII-XZ21W15V3Z5355-93-1(9,9'-Bianthracene)-2-carboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-2'-(hydroxymethyl)-10,10'-dioxo-N-(2,4-Dimethoxy-phenyl)-2-methyl-3-nitro-benzamideQ27294061
Minimized Energy
8.07
Molecular Weight
524.110
Molecular Volume
379.35
Molecular Weight
524.474
Num Macro Chains
0
Molecular Formula
C30H20O9
Molecular Formula
C30H20O9
Molecular Formula
C30H20O9
Num Rotatable Bonds
3
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
39
Num Explicit Bonds
44
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4548.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
310.178
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-4.822
Admet Ext Hepatotoxic
0.400345
Admet Unknown Alog P98
0
Molecular Surface Area
466.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
172.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.447
Admet Ext Ppb Applicability#Md
11.2133
Fda Maximum Daily Dose (Fdamdd)
0.195
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1195
Admet Ext Ppb Applicability#Mdpvalue
0.377906
Molecular Fractional Polar Surface Area
0.37
Admet Ext Hepatotoxic Applicability#Md
10.2003
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000229
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.057234
Quantitative Estimate Of Drug Likeness（Qed）
0.141