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: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 54086
- Core Entity Id
- 97097
- Source Entity Count
- 1
- Preferred Name
- Z-Nerolidol
- Name En
- Pubchem Id
- 12227246
- Smiles Canonical
- C=C[C@](C)(O)CC/C=C(/C)CCC=C(C)C
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3660
- Inchikey
- FQTLCLSUCSAZDY-SZGZABIGSA-N
- Inchi
- InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-/t15-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.5610
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 20.2300
- Molecular Volume
- 218.8300
- Alogp
- 4.5610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Z-Nerolidol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Z-Nerolidol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Z-Nerolidol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
砂仁(阳春砂);甜橙;秘鲁香胶;玳玳花;香蕉;生姜;蜘蛛香;樟木;枇杷;独活;钓樟根皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHA REN;TIAN CHENG;BI LU XIANG JIAO;DAI DAI HUA;XIANG JIAO;SHENG JIANG;ZHI ZHU XIANG;ZHANG MU;PI PA;DU HUO;DIAO ZHANG GEN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Villous Amomum;Sweet Orange;Peru Balmtree Resin ;Bitter Citrus;Common Banana;Fresh Common Ginger;Jatamans Valeriana;Camphortree;Loquat;Doubleteeth Pubescent Angelica;Largeleaf Spicebush Root-bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
砂仁(阳春砂);甜橙;秘鲁香胶;玳玳花;香蕉;生姜;蜘蛛香;樟木;枇杷;独活;钓樟根皮SHA REN;TIAN CHENG;BI LU XIANG JIAO;DAI DAI HUA;XIANG JIAO;SHENG JIANG;ZHI ZHU XIANG;ZHANG MU;PI PA;DU HUO;DIAO ZHANG GEN PIVillous Amomum;Sweet Orange;Peru Balmtree Resin ;Bitter Citrus;Common Banana;Fresh Common Ginger;Jatamans Valeriana;Camphortree;Loquat;Doubleteeth Pubescent Angelica;Largeleaf Spicebush Root-bark
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN051778
Etcm Ingredient
Z-Nerolidol
Itcmdb Generated
ITX-INGREDIENT-2D3D8D9A2D73ITX-INGREDIENT-3DD30157358F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.89939
Jx
3.84878
Jy
3.88635
Bic
0.69531
Cic
1.1006
Phi
7.07084
Sic
0.72484
Log D
4.561
Sc 0
16
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
4.561
Chi 0
12.6044
Chi 1
7.371
Chi 2
6.83991
Pmi X
87.0903
Energy
-0.67
Sc 3 C
6
Sc 3 P
16
Smiles
C([H])([H])([H])\C(\C([H])([H])[H])=C(/C([H])([H])C([H])([H])\C(=C(/C([H])([H])C([H])([H])[C@@](O[H])(C([H])=C([H])[H])C([H])([H])[H])[H])\C([H])([H])[H])[H]
Zagreb
68
Chi 3 C
1.90403
Chi 3 P
3.98598
Chi V 0
11.2148
Chi V 1
6.02148
Chi V 2
4.97059
Kappa 1
16
Kappa 2
8.14404
Kappa 3
9.95312
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.008
Chi 3 Ch
0
Dipole X
1.894
Dipole Y
-0.30456
Dipole Z
-0.11453
Iac Mean
1.0872
Is Chiral
0
Suppress
0
Tcm Name
砂仁(阳春砂);甜橙;秘鲁香胶;玳玳花;香蕉;生姜;蜘蛛香;樟木;枇杷;独活;钓樟根皮
Admet Bbb
0.927
Chi V 3 C
1.07542
Chi V 3 P
2.67428
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.90716
Jurs Rncg
0.33599
Jurs Rncs
14.6161
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.09283
Jurs Sasa
468.587
Jurs Tasa
425.086
Jurs Tpsa
43.5013
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
70.1231
Shadow Xz
48.4682
Shadow Yz
31.8049
Shadow Nu
2.45581
Tcm Name2
SHA REN;TIAN CHENG;BI LU XIANG JIAO;DAI DAI HUA;XIANG JIAO;SHENG JIANG;ZHI ZHU XIANG;ZHANG MU;PI PA;DU HUO;DIAO ZHANG GEN PI
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/6259.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
1.92175
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
9.728
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.18
Kappa 2 Am
7.45279
Kappa 3 Am
9.18194
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
3.62
Es Sum Dds N
0
Es Sum Ds Ch
6.09
Es Sum Dss C
2.777
Es Sum S Ch3
8.202
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-468.587
Jurs Dpsa 3
39.6667
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.14893
Jurs Fnsa 3
-0.08466
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
468.587
Jurs Pnsa 2
-538.374
Jurs Pnsa 3
-39.6667
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
219.574
Jurs Wnsa 2
-252.275
Jurs Wnsa 3
-18.5873
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Villous Amomum;Sweet Orange;Peru Balmtree Resin ;Bitter Citrus;Common Banana;Fresh Common Ginger;Jatamans Valeriana;Camphortree;Loquat;Doubleteeth Pubescent Angelica;Largeleaf Spicebush Root-bark
Admet Psa 2 D
20.815
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.888
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.726
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
4.562
Admet Ext Ppb
1.97641
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
3
Es Count Dss C
2
Es Count S Ch3
4
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
26
Num Ring Bonds
0
Organic Count
16
Rad Of Gyration
2.57213
Shadow Xyfrac
0.55586
Shadow Xzfrac
0.59592
Shadow Yzfrac
0.61915
Strain Energy
0.64
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
468.029
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1329
Shadow Ylength
8.92599
Shadow Zlength
5.75488
Admet Bbb Level
0
Molecular Savol
400.587
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.376264
Admet Solubility
-3.799
Minimized Energy
-1.31
Molecular Weight
222.200
Molecular Volume
218.83
Molecular Weight
222.366
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.605
Admet Ext Hepatotoxic
-13.9658
Admet Unknown Alog P98
0
Molecular Surface Area
300.46
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.111
Admet Ext Ppb Applicability#Md
11.4745
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.6306
Admet Ext Ppb Applicability#Mdpvalue
0.258627
Molecular Fractional Polar Surface Area
0.067
Admet Ext Hepatotoxic Applicability#Md
8.05271
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.193643
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.871837
Quantitative Estimate Of Drug Likeness（Qed）
0.633