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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10104
- Core Entity Id
- 14396
- Source Entity Count
- 1
- Preferred Name
- Allamdin
- Name En
- Pubchem Id
- 5317353
- Smiles Canonical
- CCC1=CC2(C=CC3C2C(OC=C3C(=O)OC)O)OC1=O
- Molecular Formula
- C15H16O6
- Molecular Weight
- 292.2870
- Inchikey
- IPOOVYQKBQYNQY-NZQZLILVSA-N
- Inchi
- InChI=1S/C15H16O6/c1-3-8-6-15(21-12(8)16)5-4-9-10(13(17)19-2)7-20-14(18)11(9)15/h4-7,9,11,14,18H,3H2,1-2H3/t9-,11-,14-,15-/m1/s1
- Isomeric Smiles
- CCC1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O)OC1=O
- Cas Id
- Ob Score
- Mol Logp
- 0.8261
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5990
- Polar Surface Area
- 82.0600
- Molecular Volume
- 221.5700
- Alogp
- 0.9600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Allamdin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Allamdin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
allamdin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C15H16O6
Role
alias
Source
itcmdb_public
Preferred
No
Name
C15H16O6
Role
alias
Source
HERB_v2
Preferred
No
Name
软枝黄蝉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RUAN ZHI HUANG CHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oleanderleaf Allemanda; Common Allemanda
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
C15H16O6软枝黄蝉RUAN ZHI HUANG CHANOleanderleaf Allemanda; Common Allemanda
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015191
Npass
NPC207192
Tcmid
915
Pub Chem
5317353
Tcmbank
TCMBANKIN035811TCMBANKIN055032
Itcmdb Generated
ITX-INGREDIENT-8E42C85B9F81
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91612
Jx
1.90413
Jy
2.01734
Bic
0.81461
Cic
0.47619
Phi
3.41046
Sic
0.89158
Log D
0.96
Sc 0
21
Sc 1
23
Sc 2
35
Alog P
0.96
Chi 0
15.1983
Chi 1
10.02
Chi 2
9.24856
In Ch I
InChI=1S/C15H16O6/c1-3-8-6-15(21-12(8)16)5-4-9-10(13(17)19-2)7-20-14(18)11(9)15/h4-7,9,11,14,18H,3H2,1-2H3/t9-,11-,14-,15-/m1/s1
Mol Wt
292.287
Pmi X
118.756
Energy
155.38
Sc 3 C
11
Sc 3 P
51
Smiles
CCC1=CC2(C=CC3C2C(OC=C3C(=O)OC)O)OC1=O
Zagreb
116
Chi 3 C
1.85195
Chi 3 P
8.36345
Chi V 0
11.737
Chi V 1
6.78451
Chi V 2
5.2683
Kappa 1
15.879
Kappa 2
5.89387
Kappa 3
2.49134
Mol Log P
0.8260999999999998
Sc 3 Ch
0
Alog P Mr
72.756
Chi 3 Ch
0
Dipole X
-1.72643
Dipole Y
2.67706
Dipole Z
-0.71014
Iac Mean
1.47666
In Ch Ikey
IPOOVYQKBQYNQY-NZQZLILVSA-N
Is Chiral
0
Tcm Name
软枝黄蝉
Admet Bbb
-1.158
Chi V 3 C
0.82238
Chi V 3 P
4.20617
Es Sum D O
23.661
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
5
Hbd Count
0
Iac Total
54.6366
Jurs Rasa
0.61365
Jurs Rncg
0.17675
Jurs Rncs
6.93153
Jurs Rpcg
0.25845
Jurs Rpcs
2.24722
Jurs Rpsa
0.38634
Jurs Sasa
457.344
Jurs Tasa
280.653
Jurs Tpsa
176.691
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
76.441
Shadow Xz
45.6108
Shadow Yz
32.4628
Shadow Nu
2.67452
Tcm Name2
RUAN ZHI HUANG CHAN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/294.mol2
Reference
658, 661
Chi V 3 Ch
0
Dipole Mag
3.26367
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
10.142
Es Sum Ss O
15.349
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.342
Kappa 2 Am
4.99371
Kappa 3 Am
2.02792
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
6.379
Es Sum Dss C
-0.066
Es Sum S Ch3
3.137
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-151.572
Jurs Dpsa 3
68.8223
Jurs Fnsa 1
0.6657
Jurs Fnsa 2
-1.38284
Jurs Fnsa 3
-0.12189
Jurs Fpsa 1
0.33429
Jurs Fpsa 2
0.37629
Jurs Fpsa 3
0.02859
Jurs Pnsa 1
304.458
Jurs Pnsa 2
-632.433
Jurs Pnsa 3
-55.7424
Jurs Ppsa 1
152.886
Jurs Ppsa 3
13.08
Jurs Wnsa 1
139.242
Jurs Wnsa 2
-289.24
Jurs Wnsa 3
-25.4934
Jurs Wpsa 1
69.9216
Jurs Wpsa 3
5.98204
Num Pi Bonds
0
Tcm Name En
Oleanderleaf Allemanda; Common Allemanda
Admet Psa 2 D
82.207
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.544
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.177
Es Sum Sss Nh
0
Es Sum Ssss C
-1.056
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
0.96
Admet Ext Ppb
-0.913603
Drug Likeness
0.599
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
4
Es Count Dss C
4
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
15
Organic Count
21
Rad Of Gyration
2.80021
Shadow Xyfrac
0.60376
Shadow Xzfrac
0.64938
Shadow Yzfrac
0.68576
Strain Energy
20.41
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
292.095
Molecular Sasa
448.857
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7058
Shadow Ylength
9.2375
Shadow Zlength
5.12458
Admet Bbb Level
3
Isomeric Smiles
CCC1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O)OC1=O
Molecular Savol
395.631
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.09558
Admet Solubility
-2.383
Canonical Smiles
CCC1=CC2(C=CC3C2C(OC=C3C(=O)OC)O)OC1=O
Herb Alias Names
C15H16O6
Minimized Energy
134.97
Molecular Volume
221.57
Molecular Weight
292.284
Num Macro Chains
0
Molecular Formula
C15H16O6
Molecular Formula
C15H16O6
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
123.923
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.457
Admet Ext Hepatotoxic
-1.2977
Admet Unknown Alog P98
0
Molecular Surface Area
279.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
82.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.276
Admet Ext Ppb Applicability#Md
18.34
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2483
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.293
Admet Ext Hepatotoxic Applicability#Md
10.915
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001712
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008093