ITCMDBv1
IngredientID 44229

7R-hydroxy-14-deoxyandrographolide

C20H30O5

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

Scalar fields from the final ingredient record.

Ingredient Id
44229
Core Entity Id
87240
Source Entity Count
1
Preferred Name
7R-hydroxy-14-deoxyandrographolide
Name En
Pubchem Id
24879275
Smiles Canonical
C=C1[C@H](O)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O
Molecular Formula
C20H30O5
Molecular Weight
334.4500
Inchikey
KNCLIXUHDVRNQB-UQZPWQSVSA-N
Inchi
InChI=1S/C20H30O5/c1-12-14(5-4-13-7-9-25-18(13)24)19(2)8-6-17(23)20(3,11-21)16(19)10-15(12)22/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15-,16+,17-,19+,20+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.0230
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
Polar Surface Area
66.7600
Molecular Volume
287.0900
Alogp
3.0230

Names

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

Name
(7R)-hydroxy-14-deoxyandrographolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7R-hydroxy-14-deoxyandrographolide
Role
preferred
Source
TCMBank
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.

(7R)-hydroxy-14-deoxyandrographolide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
TCMBANKIN014320
Etcm Ingredient
(7R)-hydroxy-14-deoxyandrographolide
Itcmdb Generated
ITX-INGREDIENT-B0C35D5D007EITX-INGREDIENT-F7741A63A5A8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.91829
Jx
1.81324
Jy
1.85799
Bic
0.80656
Cic
0.66666
Phi
4.75429
Sic
0.85459
Log D
3.023
Sc 0
24
Sc 1
26
Sc 2
40
Alog P
3.023
Chi 0
17.5352
Chi 1
11.3153
Chi 2
10.8438
Pmi X
160.624
Energy
24.5
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])([H])C2=C([H])C([H])([H])OC2=O)C(=C([H])[H])[C@]([H])(O[H])C3([H])[H])[C@@]3([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]1([H]) O[H]
Zagreb
132
37 Flag
37
Chi 3 C
2.54578
Chi 3 P
9.78269
Chi V 0
14.8843
Chi V 1
9.15416
Chi V 2
8.4696
C Count
20
Kappa 1
18.7811
Kappa 2
6.95749
Kappa 3
3.24107
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
93.568
Chi 3 Ch
0
Dipole X
1.61908
Dipole Y
-12.6885
Dipole Z
1.10317
Iac Mean
1.27997
Is Chiral
0
Tcm Name
穿心莲
Admet Bbb
-0.293
Chi V 3 C
2.05234
Chi V 3 P
7.10115
Es Sum D O
11.709
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
0.67126
Jurs Rncg
0.20261
Jurs Rncs
8.81411
Jurs Rpcg
0.56463
Jurs Rpcs
5.31858
Jurs Rpsa
0.32873
Jurs Sasa
515.603
Jurs Tasa
346.107
Jurs Tpsa
169.496
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
84.911
Shadow Xz
61.4448
Shadow Yz
40.0449
Shadow Nu
2.39747
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/7R-hydroxy-14-deoxyandrographolide.mol2
Chi V 3 Ch
0
Dipole Mag
12.8389
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
20.59
Es Sum Ss O
4.999
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
4.202
Es Sum Dds N
0
Es Sum Ds Ch
1.863
Es Sum Dss C
1.453
Es Sum S Ch3
4.455
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-332.526
Jurs Dpsa 3
76.8086
Jurs Fnsa 1
0.82246
Jurs Fnsa 2
-1.60654
Jurs Fnsa 3
-0.13309
Jurs Fpsa 1
0.17753
Jurs Fpsa 2
0.09074
Jurs Fpsa 3
0.01588
Jurs Pnsa 1
424.064
Jurs Pnsa 2
-828.336
Jurs Pnsa 3
-68.6201
Jurs Ppsa 1
91.5384
Jurs Ppsa 3
8.18851
Jurs Wnsa 1
218.649
Jurs Wnsa 2
-427.093
Jurs Wnsa 3
-35.3807
Jurs Wpsa 1
47.1975
Jurs Wpsa 3
4.22202
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
5.905
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.064
Es Sum Sss Nh
0
Es Sum Ssss C
-0.118
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.023
Admet Ext Ppb
0.677481
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
2.9382
Shadow Xyfrac
0.5968
Shadow Xzfrac
0.68221
Shadow Yzfrac
0.67478
Strain Energy
8.05
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
14.6946
Shadow Ylength
9.68224
Shadow Zlength
6.12922
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
-0.565189
Admet Solubility
-3.63
Minimized Energy
16.45
Molecular Weight
350.210
Molecular Volume
287.09
Molecular Weight
334.45
Num Macro Chains
0
Molecular Formula
C20H30O5
Molecular Formula
C20H30O5
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
4
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.238
Admet Ext Hepatotoxic
-7.92557
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
12.7605
Fda Maximum Daily Dose (Fdamdd)
0.972
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4924
Admet Ext Ppb Applicability#Mdpvalue
0.0123
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
10.735
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.054201
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013909
Quantitative Estimate Of Drug Likeness（Qed）
0.626