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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45689
- Core Entity Id
- 88700
- Source Entity Count
- 1
- Preferred Name
- 3'-O-methylbatatasin III-3-O-glucoside
- Name En
- Pubchem Id
- 162968541
- Smiles Canonical
- COc1cccc(CCc2cc(OC)cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)c1
- Molecular Formula
- C22H28O8
- Molecular Weight
- 420.4530
- Inchikey
- DEKMQWSDLMOONC-CUUWFGFTSA-N
- Inchi
- InChI=1S/C22H28O8/c1-27-15-5-3-4-13(8-15)6-7-14-9-16(28-2)11-17(10-14)29-22-21(26)20(25)19(24)18(12-23)30-22/h3-5,8-11,18-26H,6-7,12H2,1-2H3/t18-,19-,20+,21-,22-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0560
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 117.8400
- Molecular Volume
- 341.9700
- Alogp
- 2.0560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-O-methylbatatasin III-3-O-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-O-methylbatatasin III-3-O-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pleione bulbocodioides
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山慈菇Pleione bulbocodioidesAsarum sagittarioides2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN019199
Etcm Ingredient
3'-O-methylbatatasin III-3-O-glucoside
Itcmdb Generated
ITX-INGREDIENT-3D6F80105952ITX-INGREDIENT-8482341CAF9C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.51108
Jx
1.6597
Jy
1.75895
Bic
0.66904
Cic
1.3958
Phi
7.92543
Sic
0.71554
Log D
2.056
Sc 0
30
Sc 1
32
Sc 2
44
Alog P
2.056
Chi 0
21.673
Chi 1
14.4434
Chi 2
12.5749
Pmi X
367.927
Energy
30.53
Sc 3 C
10
Sc 3 P
57
Smiles
c1([H])c([H])c(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])c2c([H])c(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])c([H])c(OC([H])([H])[H])c2[H])c1[H]
Zagreb
152
37 Flag
37
Chi 3 C
1.9313
Chi 3 P
10.9411
Chi V 0
16.9714
Chi V 1
9.7289
Chi V 2
7.18344
C Count
22
Kappa 1
24.6387
Kappa 2
11.7438
Kappa 3
6.51523
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
107.447
Chi 3 Ch
0
Dipole X
0.14149
Dipole Y
5.45914
Dipole Z
-0.07114
Iac Mean
1.43188
Is Chiral
0
Tcm Name
山慈菇
Chi V 3 C
0.8498
Chi V 3 P
5.11271
Es Sum D O
0
Es Sum T N
0
E Adj Equ
432.909
E Adj Mag
568.43
Hba Count
4
Hbd Count
4
Iac Total
83.0495
Jurs Rasa
0.65554
Jurs Rncg
0.12006
Jurs Rncs
3.80801
Jurs Rpcg
0.18246
Jurs Rpcs
1.32212
Jurs Rpsa
0.34445
Jurs Sasa
635.184
Jurs Tasa
416.391
Jurs Tpsa
218.792
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
118.649
Shadow Xz
59.2024
Shadow Yz
41.0325
Shadow Nu
3.8792
Tcm Name2
Pleione bulbocodioides
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Pleione bulbocodioides/Structure/3'-O-methylbatatasin III-3-O-glucoside.mol2
Chi V 3 Ch
0
Dipole Mag
5.46144
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
39.376
Es Sum Ss O
21.756
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.7974
Kappa 2 Am
10.4294
Kappa 3 Am
5.64088
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
13.148
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.798
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
Es Sum S Ch3
3.169
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-187.877
Jurs Dpsa 3
103.697
Jurs Fnsa 1
0.64789
Jurs Fnsa 2
-2.12359
Jurs Fnsa 3
-0.13978
Jurs Fpsa 1
0.3521
Jurs Fpsa 2
0.37064
Jurs Fpsa 3
0.02348
Jurs Pnsa 1
411.53
Jurs Pnsa 2
-1348.87
Jurs Pnsa 3
-88.7822
Jurs Ppsa 1
223.653
Jurs Ppsa 3
14.9148
Jurs Wnsa 1
261.397
Jurs Wnsa 2
-856.779
Jurs Wnsa 3
-56.393
Jurs Wpsa 1
142.061
Jurs Wpsa 3
9.47364
Num Pi Bonds
0
Tcm Name En
Asarum sagittarioides
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
118.982
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
4
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.952
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.702
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Alog P98
2.056
Admet Ext Ppb
-12.0644
Es Count Aa Ch
7
Es Count Aa Nh
0
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
0
Es Count S Ch3
2
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
18
Organic Count
30
Rad Of Gyration
4.41597
Shadow Xyfrac
0.51974
Shadow Xzfrac
0.70009
Shadow Yzfrac
0.69726
Strain Energy
34.08
Es Count Ss Ch2
3
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
420.178
Molecular Sasa
642.084
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1119
Shadow Ylength
12.604
Shadow Zlength
4.66896
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
559.356
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.42741
Admet Solubility
-2.677
Minimized Energy
-3.55
Molecular Weight
420.180
Molecular Volume
341.97
Molecular Weight
420.453
Num Macro Chains
0
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Num Aromatic Bonds
12
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
8
Molecular Polar Sasa
182.78
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.215
Admet Ext Hepatotoxic
-6.20191
Admet Unknown Alog P98
0
Molecular Surface Area
426.41
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
117.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.284
Admet Ext Ppb Applicability#Md
12.0137
Fda Maximum Daily Dose (Fdamdd)
0.364
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0274
Admet Ext Ppb Applicability#Mdpvalue
0.091837
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
10.1859
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.059213
Quantitative Estimate Of Drug Likeness（Qed）
0.492