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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22814
- Core Entity Id
- 28543
- Source Entity Count
- 1
- Preferred Name
- Isoononin
- Name En
- Pubchem Id
- 5318619
- Smiles Canonical
- COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C22H22O9
- Molecular Weight
- 430.4090
- Inchikey
- YAYJWUXAGVZHGX-MIUGBVLSSA-N
- Inchi
- InChI=1S/C22H22O9/c1-28-13-6-7-14-16(8-13)29-10-15(18(14)24)11-2-4-12(5-3-11)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- 8.2877
- Mol Logp
- 0.6473
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4590
- Polar Surface Area
- 134.9100
- Molecular Volume
- 323.7900
- Alogp
- 0.6780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoononin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoononin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoononin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoononin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoononin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
155421-51-5
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]chromone
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-3-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSX3C
Role
alias
Source
TCMBank
Preferred
No
Name
isoononin
Role
alias
Source
TCMBank
Preferred
No
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ural Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
155421-51-57-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]chromone7-methoxy-3-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-4-chromenoneAC1NSX3C甘草GAN CAOUral Licorice
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031000
Npass
NPC279790
Tcmid
11573
Tcmsp
MOL004956
Sym Map
SMIT06787SMIT16054
Pub Chem
5318619
Tcmbank
TCMBANKIN010339TCMBANKIN056247
Etcm Ingredient
Isoononin
Itcmdb Generated
ITX-INGREDIENT-92C7470F3E81ITX-INGREDIENT-96585CE65BA3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88904
Jx
1.42256
Jy
1.50758
Bic
0.72122
Cic
1.06514
Phi
6.27941
Sic
0.785
Log D
0.678
Sc 0
31
Sc 1
34
Sc 2
49
Alog P
0.678
Chi 0
22.1206
Chi 1
14.9223
Chi 2
13.3696
In Ch I
InChI=1S/C22H22O9/c1-28-13-6-7-14-16(8-13)29-10-15(18(14)24)11-2-4-12(5-3-11)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Mol Wt
430.4090000000001
Pmi X
156.975
Energy
36.06
Sc 3 C
12
Sc 3 P
68
Smiles
COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
Zagreb
166
Chi 3 C
2.11688
Chi 3 P
12.3574
Chi V 0
16.5428
Chi V 1
9.59803
Chi V 2
7.18009
Kappa 1
24.1349
Kappa 2
10.5081
Kappa 3
5.0865
Mol Log P
0.6472999999999995
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
106.328
Chi 3 Ch
0
Dipole X
-0.44963
Dipole Y
7.91083
Dipole Z
-0.00603
Iac Mean
1.48746
In Ch Ikey
YAYJWUXAGVZHGX-MIUGBVLSSA-N
Is Chiral
0
Ob Score
8.2877186638.2877198.288
Suppress
1
Tcm Name
甘草
Chi V 3 C
0.88368
Chi V 3 P
5.24778
Es Sum D O
12.849
Es Sum T N
0
E Adj Equ
484.115
E Adj Mag
648.242
Hba Count
5
Hbd Count
4
Iac Total
78.8355
Jurs Rasa
0.58821
Jurs Rncg
0.1152
Jurs Rncs
5.03619
Jurs Rpcg
0.14232
Jurs Rpcs
1.03124
Jurs Rpsa
0.41178
Jurs Sasa
620.838
Jurs Tasa
365.188
Jurs Tpsa
255.651
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
116.174
Shadow Xz
69.0707
Shadow Yz
29.3389
Shadow Nu
4.74705
Tcm Name2
GAN CAO
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/4478.mol2
Reference
305660
Chi V 3 Ch
0
Dipole Mag
7.9236
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
39.052
Es Sum Ss O
21.625
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7504
Kappa 2 Am
8.94982
Kappa 3 Am
4.17856
Num Hdonors
4
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.364
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.296
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.372
Es Sum Dss C
0.156
Es Sum S Ch3
1.529
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-215.557
Jurs Dpsa 3
113.929
Jurs Fnsa 1
0.6736
Jurs Fnsa 2
-2.3011
Jurs Fnsa 3
-0.15811
Jurs Fpsa 1
0.32639
Jurs Fpsa 2
0.45366
Jurs Fpsa 3
0.0254
Jurs Pnsa 1
418.198
Jurs Pnsa 2
-1428.61
Jurs Pnsa 3
-98.1575
Jurs Ppsa 1
202.64
Jurs Ppsa 3
15.7715
Jurs Wnsa 1
259.633
Jurs Wnsa 2
-886.935
Jurs Wnsa 3
-60.9399
Jurs Wpsa 1
125.807
Jurs Wpsa 3
9.79154
Num Pi Bonds
0
Tcm Name En
Ural Licorice
Admet Psa 2 D
136.283
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
-0.549
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.864
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
0.678
Admet Ext Ppb
-13.7833
Drug Likeness
0.459
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
1
Es Count Dss C
2
Es Count S Ch3
1
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
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
5.1877
Shadow Xyfrac
0.61242
Shadow Xzfrac
0.75281
Shadow Yzfrac
0.73418
Strain Energy
38.27
Es Count Ss Ch2
1
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
430.126
Molecular Sasa
614.575
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.8697
Shadow Ylength
9.08959
Shadow Zlength
4.39634
Admet Bbb Level
4
Isomeric Smiles
COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
542.323
Molecule Weight
430.44
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.42648
Admet Solubility
-2.27
Canonical Smiles
COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
Minimized Energy
-2.21
Molecular Weight
430.130
Molecular Volume
323.79
Molecular Weight
430.4 g/mol
Molecule Formula
C22H22O9
Num Macro Chains
0
Molecular Formula
C22H22O9
Molecular Formula
C22H22O9
Molecular Formula
C22H22O9
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6787.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
209.62
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.432
Admet Ext Hepatotoxic
-0.532159
Admet Unknown Alog P98
0
Molecular Surface Area
404.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
134.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.341
Admet Ext Ppb Applicability#Md
11.5598
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6859
Admet Ext Ppb Applicability#Mdpvalue
0.224654
Molecular Fractional Polar Surface Area
0.333
Admet Ext Hepatotoxic Applicability#Md
9.73153
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000635
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.15455
Quantitative Estimate Of Drug Likeness（Qed）
0.459