Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 5Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 59739
- Core Entity Id
- 102750
- Source Entity Count
- 1
- Preferred Name
- 09762_Fluka
- Name En
- Pubchem Id
- 6602484
- Smiles Canonical
- CN1C2CCCC1CC(=O)C2
- Molecular Formula
- C9H15NO
- Molecular Weight
- 153.2250
- Inchikey
- RHWSKVCZXBAWLZ-OCAPTIKFSA-N
- Inchi
- InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+
- Isomeric Smiles
- CN1[C@@H]2CCC[C@H]1CC(=O)C2
- Cas Id
- 552-70-5
- Ob Score
- 43.6355
- Mol Logp
- 1.2022
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5210
- Polar Surface Area
- 20.3100
- Molecular Volume
- 136.1700
- Alogp
- 1.0590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
09762_FLUKA
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
09762_FLUKA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
09762_Fluka
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Granatan-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
28861-13-4
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methyl-3-granatanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8607
Role
alias
Source
HERB_v2
Preferred
No
Name
Granatonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00078161
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylgranatonine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudopelletierin
Role
alias
Source
HERB_v2
Preferred
No
Name
USN3FV3Z9X
Role
alias
Source
HERB_v2
Preferred
No
Name
pseudo-Pelletierine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pseudopelletierine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
石榴根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI LIU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pomegranate Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Granatan-3-one28861-13-49-Methyl-3-granatanoneCHEBI:8607GranatonineMFCD00078161N-MethylgranatoninePseudopelletierinUSN3FV3Z9Xpseudo-PelletierinePseudopelletierine石榴根SHI LIU GENPomegranate Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
552-70-5
Herb
HBIN000002
Npass
NPC248956
Tcmid
18041
Tcmsp
MOL009271
Sym Map
SMIT10430
Tcm Id
1501
Pub Chem
6602484
Tcmbank
TCMBANKIN061303TCMBANKIN054179
Etcm Ingredient
09762_FLUKA
Itcmdb Generated
ITX-INGREDIENT-248FA7A9C645ITX-INGREDIENT-34AFCBCB40B5
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91397
Jx
2.06609
Jy
2.1398
Bic
0.78746
Cic
0.54545
Phi
1.71829
Sic
0.84232
Log D
-0.502
Sc 0
11
Sc 1
12
Sc 2
17
Type
Other ingredients
Alog P
1.059
Chi 0
7.84493
Chi 1
5.27085
Chi 2
4.88675
In Ch I
InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+
Mol Wt
153.225
Pmi X
43.8808
Cas Id
552-70-5
Energy
22.64
Sc 3 C
4
Sc 3 P
22
Smiles
CN1C2CCCC1CC(=O)C2
Zagreb
58
Chi 3 C
0.81445
Chi 3 P
4.0472
Chi V 0
7.04569
Chi V 1
4.50783
Chi V 2
3.85094
Kappa 1
7.63888
Kappa 2
2.80276
Kappa 3
1.32231
Mol Log P
1.2022
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.945
Chi 3 Ch
0
Dipole X
-1.00046
Dipole Y
0.06072
Dipole Z
-0.43726
Iac Mean
1.34918
In Ch Ikey
RHWSKVCZXBAWLZ-OCAPTIKFSA-N
Is Chiral
0
Ob Score
43.63550443.63550435
Suppress
0
Tcm Name
石榴根
Admet Bbb
-0.154
Chi V 3 C
0.50933
Chi V 3 P
3.15322
Es Sum D O
11.195
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
1
Hbd Count
0
Iac Total
35.0787
Jurs Rasa
0.81131
Jurs Rncg
0.40687
Jurs Rncs
2.13578
Jurs Rpcg
0.63939
Jurs Rpcs
1.85317
Jurs Rpsa
0.18868
Jurs Sasa
294.719
Jurs Tasa
239.111
Jurs Tpsa
55.6079
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
34.2136
Shadow Xz
33.5842
Shadow Yz
29.4317
Shadow Nu
1.32722
Tcm Name2
SHI LIU GEN
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/7101.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.09352
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.2883
Kappa 2 Am
2.59336
Kappa 3 Am
1.19829
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.484
Es Sum S Ch3
2.167
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.407
Jurs Dpsa 1
-122.752
Jurs Dpsa 3
23.51
Jurs Fnsa 1
0.70825
Jurs Fnsa 2
-0.52148
Jurs Fnsa 3
-0.07277
Jurs Fpsa 1
0.29174
Jurs Fpsa 2
0.06184
Jurs Fpsa 3
0.007
Jurs Pnsa 1
208.736
Jurs Pnsa 2
-153.689
Jurs Pnsa 3
-21.444
Jurs Ppsa 1
85.9833
Jurs Ppsa 3
2.06595
Jurs Wnsa 1
61.5183
Jurs Wnsa 2
-45.2951
Jurs Wnsa 3
-6.31996
Jurs Wpsa 1
25.3409
Jurs Wpsa 3
0.60887
Num Pi Bonds
0
Tcm Name En
Pomegranate Seed
Admet Psa 2 D
20.653
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.421
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.157
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
1.059
Admet Ext Ppb
-5.81722
Drug Likeness
0.521
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
10
Organic Count
11
Rad Of Gyration
1.4349
Shadow Xyfrac
0.59256
Shadow Xzfrac
0.70161
Shadow Yzfrac
0.67654
Strain Energy
5.83
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
153.115
Molecular Sasa
326.288
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.97059
Shadow Ylength
7.24386
Shadow Zlength
6.00546
Admet Bbb Level
2
Isomeric Smiles
CN1[C@@H]2CCC[C@H]1CC(=O)C2
Molecular Savol
280.542
Molecule Weight
153.25
Num Atom Classes
11
Num Bridge Bonds
10
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.06137
Admet Solubility
-2.068
Canonical Smiles
CN1C2CCCC1CC(=O)C2
Herb Alias Names
pseudo-PelletierinePseudopelletierinUSN3FV3Z9X28861-13-4Granatonine9-Methyl-3-granatanoneCHEBI:8607N-MethylgranatonineMFCD00078161
Minimized Energy
16.81
Molecular Weight
153.120
Molecular Volume
136.17
Molecular Weight
153.22 g/mol
Num Macro Chains
0
Molecular Formula
C9H15NO
Molecular Formula
C9H15NO
Molecular Formula
C9H15NO
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
38.6157
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.576
Admet Ext Hepatotoxic
-6.84871
Admet Unknown Alog P98
0
Molecular Surface Area
166.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
20.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.118
Admet Ext Ppb Applicability#Md
8.72203
Fda Maximum Daily Dose (Fdamdd)
0.735
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7568
Admet Ext Ppb Applicability#Mdpvalue
0.999118
Molecular Fractional Polar Surface Area
0.121
Admet Ext Hepatotoxic Applicability#Md
8.92673
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.034413
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.494179
Quantitative Estimate Of Drug Likeness（Qed）
0.521