ITCMDBv1
IngredientID 50397

3-O-beta-D-Glucopyranosyandrographolide

C26H40O10

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
50397
Core Entity Id
93408
Source Entity Count
1
Preferred Name
3-O-beta-D-Glucopyranosyandrographolide
Name En
Pubchem Id
163002383
Smiles Canonical
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC[C@@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@H]1O
Molecular Formula
C26H40O10
Molecular Weight
334.4500
Inchikey
ZWUABKNXVCUVCG-ANQBDYCTSA-N
Inchi
InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(29)11-34-23(14)33)9-8-19(26(18,3)12-28)36-24-22(32)21(31)20(30)17(10-27)35-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5-/t15-,16-,17-,18+,19-,20-,21-,22-,24+,25+,26+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.1580
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
Polar Surface Area
66.7600
Molecular Volume
292.2300
Alogp
3.1580

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-O-beta-D-Glucopyranosyandrographolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-beta-d-glucopyranosyandrographolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Andrographis paniculata
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.

穿心莲Andrographis paniculata2.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
TCMBANKIN034587
Etcm Ingredient
3-o-beta-d-glucopyranosyandrographolide
Itcmdb Generated
ITX-INGREDIENT-3AC8724DC3DAITX-INGREDIENT-7B395A13B435

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.91829
Jx
1.83357
Jy
1.87927
Bic
0.80656
Cic
0.66666
Phi
4.75429
Sic
0.85459
Log D
3.158
Sc 0
24
Sc 1
26
Sc 2
40
Alog P
3.158
Chi 0
17.5352
Chi 1
11.3153
Chi 2
10.8538
Pmi X
140.062
Energy
30.64
Sc 3 C
14
Sc 3 P
56
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])\C([H])=C(\[C@]([H])(O[H])C([H])([H])O2)/C2=O)C(=C([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]1 ([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@]4([H])O[H]
Zagreb
132
37 Flag
37
Chi 3 C
2.55845
Chi 3 P
9.70311
Chi V 0
14.8843
Chi V 1
9.15416
Chi V 2
8.48303
C Count
26
Kappa 1
18.7811
Kappa 2
6.95749
Kappa 3
3.24107
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
93.414
Chi 3 Ch
0
Dipole X
2.38322
Dipole Y
-13.25
Dipole Z
0.09484
Iac Mean
1.27997
Is Chiral
0
Tcm Name
穿心莲
Admet Bbb
-0.252
Chi V 3 C
2.0601
Chi V 3 P
7.04529
Es Sum D O
11.744
Es Sum T N
0
E Adj Equ
354.616
E Adj Mag
505.754
Hba Count
2
Hbd Count
2
Iac Total
69.1186
Jurs Rasa
0.68206
Jurs Rncg
0.19511
Jurs Rncs
8.61336
Jurs Rpcg
0.49604
Jurs Rpcs
4.67253
Jurs Rpsa
0.31793
Jurs Sasa
515.586
Jurs Tasa
351.662
Jurs Tpsa
163.924
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
84.5942
Shadow Xz
61.3892
Shadow Yz
38.73
Shadow Nu
2.35188
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/3-O-beta-D-Glucopyranosyandrographolide.mol2
Chi V 3 Ch
0
Dipole Mag
13.4629
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
19.902
Es Sum Ss O
4.914
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8403
Kappa 2 Am
6.39581
Kappa 3 Am
2.92523
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
4.318
Es Sum Dds N
0
Es Sum Ds Ch
1.869
Es Sum Dss C
1.247
Es Sum S Ch3
4.553
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-341.688
Jurs Dpsa 3
77.8619
Jurs Fnsa 1
0.83135
Jurs Fnsa 2
-1.68632
Jurs Fnsa 3
-0.13358
Jurs Fpsa 1
0.16864
Jurs Fpsa 2
0.09895
Jurs Fpsa 3
0.01744
Jurs Pnsa 1
428.637
Jurs Pnsa 2
-869.443
Jurs Pnsa 3
-68.8681
Jurs Ppsa 1
86.9494
Jurs Ppsa 3
8.99379
Jurs Wnsa 1
220.999
Jurs Wnsa 2
-448.273
Jurs Wnsa 3
-35.5074
Jurs Wpsa 1
44.8299
Jurs Wpsa 3
4.63707
Num Pi Bonds
0
Tcm Name En
Andrographis paniculata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.42
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.042
Es Sum Sss Nh
0
Es Sum Ssss C
0.069
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.158
Admet Ext Ppb
1.98693
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
30
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
2.94045
Shadow Xyfrac
0.6648
Shadow Xzfrac
0.65833
Shadow Yzfrac
0.71584
Strain Energy
9.93
Es Count Ss Ch2
8
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
334.214
Molecular Sasa
537.563
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8092
Shadow Ylength
8.59239
Shadow Zlength
6.29672
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Molecular Savol
460.879
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.181365
Admet Solubility
-3.863
Minimized Energy
20.71
Molecular Weight
512.260
Molecular Volume
292.23
Molecular Weight
334.45
Num Macro Chains
0
Molecular Formula
C26H40O10
Molecular Formula
C26H40O10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.535
Admet Ext Hepatotoxic
-8.41761
Admet Unknown Alog P98
0
Molecular Surface Area
365.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.224
Admet Ext Ppb Applicability#Md
11.8195
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9521
Admet Ext Ppb Applicability#Mdpvalue
0.138767
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
11.4778
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.024184
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001216
Quantitative Estimate Of Drug Likeness（Qed）
0.157