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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13342
- Core Entity Id
- 17998
- Source Entity Count
- 1
- Preferred Name
- Caeaslmin b
- Name En
- Pubchem Id
- 162946419
- Smiles Canonical
- CC(=O)O[C@H]1CCC(C)(C)[C@@]2(O)C[C@@H]3OC(=O)[C@@H]4c5ccoc5C[C@H]([C@@H]34)[C@@]12C
- Molecular Formula
- C22H28O6
- Molecular Weight
- 388.4540
- Inchikey
- GXBMHMVGIRRPBD-WPEWNZPNSA-N
- Inchi
- InChI=1S/C22H28O6/c1-11(23)27-16-5-7-20(2,3)22(25)10-15-18-13(21(16,22)4)9-14-12(6-8-26-14)17(18)19(24)28-15/h6,8,13,15-18,25H,5,7,9-10H2,1-4H3/t13-,15+,16+,17-,18+,21+,22+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.8760
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 85.9700
- Molecular Volume
- 320.7000
- Alogp
- 1.8760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caeaslmin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caeaslmin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caeaslmin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caeaslmin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦石莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHI LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Cacalia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦石莲KU SHI LIANWhiteflower Cacalia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019259
Tcmid
30707
Tcmbank
TCMBANKIN050267
Etcm Ingredient
Caeaslmin B
Itcmdb Generated
ITX-INGREDIENT-1174BC812C81
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.96415
Jx
1.64994
Jy
1.71997
Bic
0.76383
Cic
0.8432
Phi
3.67385
Sic
0.8246
Log D
1.876
Sc 0
28
Sc 1
32
Sc 2
54
Alog P
1.876
Chi 0
20.0601
Chi 1
13.099
Chi 2
13.8927
Pmi X
332.122
Energy
96.07
Sc 3 C
21
Sc 3 P
83
Smiles
C1([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](C([H])([H])[H])([C@@]2([H])[C@]([H])([C@@]([H])(c3c(oc([H])c3[H])C2([H])[H])C(=O)O4)[C@]4([H])C5([H])[H])[C@@]5(O[H])C(C([H])([H])[H])(C([H])([H])[H])C1
([H])[H]
Zagreb
172
Chi 3 C
3.6605
Chi 3 P
12.3991
Chi V 0
16.8583
Chi V 1
10.2634
Chi V 2
10.0078
Kappa 1
19.9336
Kappa 2
6.25925
Kappa 3
2.45318
Sc 3 Ch
0
Alog P Mr
98.709
Chi 3 Ch
0
Dipole X
0.68808
Dipole Y
-3.97757
Dipole Z
-0.35829
Iac Mean
1.37479
Is Chiral
0
Tcm Name
苦石莲
Admet Bbb
-0.932
Chi V 3 C
2.57698
Chi V 3 P
8.60673
Es Sum D O
24.719
Es Sum T N
0
E Adj Equ
497.761
E Adj Mag
729.528
Hba Count
5
Hbd Count
0
Iac Total
76.9887
Jurs Rasa
0.66885
Jurs Rncg
0.1793
Jurs Rncs
4.64929
Jurs Rpcg
0.26801
Jurs Rpcs
2.07147
Jurs Rpsa
0.33114
Jurs Sasa
526.849
Jurs Tasa
352.387
Jurs Tpsa
174.463
Num Atoms
28
Num Bonds
32
Num Rings
5
Shadow Xy
85.6825
Shadow Xz
57.0235
Shadow Yz
54.608
Shadow Nu
1.4434
Tcm Name2
KU SHI LIAN
V Adj Equ
319.798
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/1064.mol2
Reference
734
Chi V 3 Ch
0
Dipole Mag
4.05251
Es Sum Aa N
0
Es Sum Aa O
5.732
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
12.191
Es Sum Ss O
11.629
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5236
Kappa 2 Am
5.55333
Kappa 3 Am
2.12365
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.502
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.709
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.56
Es Sum S Ch3
7.621
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-194.509
Jurs Dpsa 3
66.0173
Jurs Fnsa 1
0.68459
Jurs Fnsa 2
-1.48341
Jurs Fnsa 3
-0.10844
Jurs Fpsa 1
0.3154
Jurs Fpsa 2
0.31674
Jurs Fpsa 3
0.01687
Jurs Pnsa 1
360.679
Jurs Pnsa 2
-781.532
Jurs Pnsa 3
-57.1278
Jurs Ppsa 1
166.17
Jurs Ppsa 3
8.88948
Jurs Wnsa 1
190.024
Jurs Wnsa 2
-411.749
Jurs Wnsa 3
-30.0978
Jurs Wpsa 1
87.5466
Jurs Wpsa 3
4.68341
Num Pi Bonds
0
Tcm Name En
Whiteflower Cacalia
Admet Psa 2 D
85.831
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.432
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.188
Es Sum Sss Nh
0
Es Sum Ssss C
-2.21
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.876
Admet Ext Ppb
-4.08916
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
4
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 Fragments
1
Num Hydrogens
28
Num Ring Bonds
23
Organic Count
28
Rad Of Gyration
3.15611
Shadow Xyfrac
0.6512
Shadow Xzfrac
0.60644
Shadow Yzfrac
0.59905
Strain Energy
21.07
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
388.189
Molecular Sasa
541.183
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6499
Shadow Ylength
11.2941
Shadow Zlength
8.07115
Admet Bbb Level
3
Molecular Savol
468.285
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.04159
Admet Solubility
-4.067
Minimized Energy
75
Molecular Weight
388.190
Molecular Volume
320.7
Molecular Weight
388.454
Num Macro Chains
0
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
134.631
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.328
Admet Ext Hepatotoxic
-5.87942
Admet Unknown Alog P98
0
Molecular Surface Area
387.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.97
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.248
Admet Ext Ppb Applicability#Md
11.1481
Fda Maximum Daily Dose (Fdamdd)
0.907
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.825
Admet Ext Ppb Applicability#Mdpvalue
0.410446
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
10.8811
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008984
Quantitative Estimate Of Drug Likeness（Qed）
0.745