Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 2Herb: 12Ingredient: 1Target: 13Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5939
- Core Entity Id
- 9784
- Source Entity Count
- 1
- Preferred Name
- 515-69-5
- Name En
- Pubchem Id
- 1549992
- Smiles Canonical
- CC(C)=CCC[C@@](C)(O)[C@@H]1CC=C(C)CC1
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3720
- Inchikey
- RGZSQWQPBWRIAQ-HUUCEWRRSA-N
- Inchi
- InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1
- Isomeric Smiles
- CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O
- Cas Id
- Ob Score
- 15.4750
- Mol Logp
- 4.2302
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7060
- Polar Surface Area
- 20.2300
- Molecular Volume
- 222.2600
- Alogp
- 4.3090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zinc01849758
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-4-Epi-α-bisabolol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-4-Epi-α-bisabolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-4-epi-α-bisabolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-4-epi-α-bisabolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
515-69-5
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
515-69-5
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
515-69-5
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bisabolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bisabolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ZINC01849758
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zinc01849758
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zinc01849758
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc01849758
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Α-Bisabolol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
β-Bisabolol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-Bisabolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
分叉当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
椒草科红茎椒草;母菊;脂杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
母菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEN CHA DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peperomia sui;ZHI YANG;MU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Furcate Angelica*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Mayweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Mayweed;BaIsam PopIar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-(1'R,2R)-alpha-Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-(1'R,2R)-alpha-Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-alpha-Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-(1'S,2R)-alpha-Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-(1'S,2R)-alpha-Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-(4S,8R)-epi-alpha-Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-(4S,8R)-epi-alpha-Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-8-epi-alpha-Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-8-epi-alpha-Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Anymol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-epi-alpha-Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-epi-alpha-Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-6-methyl-2-[(1S)-4-methyl-1-cyclohex-3-enyl]hept-5-en-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
23178-88-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
23178-88-3
Role
alias
Source
HERB_v2
Preferred
No
Name
37VB7WIC8L
Role
alias
Source
itcmdb_public
Preferred
No
Name
37VB7WIC8L
Role
alias
Source
HERB_v2
Preferred
No
Name
515-69-5
Role
alias
Source
HERB_v2
Preferred
No
Name
515-69-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
78148-59-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
78148-59-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Anymol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-alpha-Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-alpha-Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dragosantol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dragosantol
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD03846910
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD03846910
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-37VB7WIC8L
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-37VB7WIC8L
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Bisabolol, (-)-epi-
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Bisabolol, (-)-epi-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Zinc01849758(+)-4-Epi-α-bisabololBisabololΑ-Bisabololβ-Bisabolol分叉当归椒草科红茎椒草;母菊;脂杨母菊FEN CHA DANG GUIMU JUPeperomia sui;ZHI YANG;MU JUFurcate Angelica*MayweedMayweed;BaIsam PopIar(+)-(1'R,2R)-alpha-Bisabolol(+)-alpha-Bisabolol(-)-(1'S,2R)-alpha-Bisabolol(-)-(4S,8R)-epi-alpha-Bisabolol(-)-8-epi-alpha-Bisabolol(-)-Anymol(-)-epi-alpha-Bisabolol(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol(2R)-6-methyl-2-[(1S)-4-methyl-1-cyclohex-3-enyl]hept-5-en-2-ol23178-88-337VB7WIC8L78148-59-1AnymolD-alpha-BisabololDragosantolMFCD03846910UNII-37VB7WIC8Lalpha-Bisabololalpha-Bisabolol, (-)-epi-
Cross References
Trusted external identifiers retained for this final record.
Cas
515-69-5
Herb
HBIN010356HBIN010951HBIN018581HBIN048942
Npass
NPC181255NPC306195NPC35519
Tcmid
24156837
Tcmsp
MOL003572MOL012622
Sym Map
SMIT05622SMIT13362
Tcm Id
1901820923
Pub Chem
154999216161266097621
Tcmbank
TCMBANKIN031301TCMBANKIN035748TCMBANKIN047544TCMBANKIN050985
Drug Bank
DB13153
Etcm Ingredient
(+)-4-Epi-α-bisabololBisabololα-bisabololβ-Bisabolol
Itcmdb Generated
ITX-INGREDIENT-0B9A1C95C752ITX-INGREDIENT-0EB3F31E0280ITX-INGREDIENT-1E660DC80668ITX-INGREDIENT-2EA4FAC3C6D5ITX-INGREDIENT-5EC98FD75DB9ITX-INGREDIENT-E2BBAF1982D3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.89939
Jx
2.45049
Jy
2.47866
Bic
0.69531
Cic
1.1006
Phi
4.78942
Sic
0.72484
Log D
4.309
Sc 0
16
Sc 1
16
Sc 2
22
Type
Other ingredients
Alog P
4.309
Chi 0
12.1818
Chi 1
7.41552
Chi 2
7.23145
In Ch I
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m1/s1
Mol Wt
222.372
Pmi X
50.845
Energy
0.49
Sc 3 C
7
Sc 3 P
23
Smiles
C([H])([H])([C@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])=C([H])C1([H])[H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
76
Chi 3 C
1.89173
Chi 3 P
4.72361
Chi V 0
11.2148
Chi V 1
6.42973
Chi V 2
5.6991
Kappa 1
14.0625
Kappa 2
6.07438
Kappa 3
4.81663
Mol Log P
4.230200000000004
Sc 3 Ch
0
Version
v1v1,v2
Alog P Mr
72.186
Chi 3 Ch
0
Dipole X
0.02461
Dipole Y
0.27337
Dipole Z
0.19018
Iac Mean
1.0872
In Ch Ikey
RGZSQWQPBWRIAQ-HUUCEWRRSA-NRGZSQWQPBWRIAQ-LSDHHAIUSA-N
Is Chiral
0
Ob Score
15.4749765616.77216.7721987416.77219917.24217.24249068
Suppress
0
Tcm Name
分叉当归椒草科红茎椒草;母菊;脂杨母菊
Admet Bbb
0.848
Chi V 3 C
1.21976
Chi V 3 P
3.72053
Es Sum D O
0
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.91931
Jurs Rncg
0.37024
Jurs Rncs
13.0119
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.08068
Jurs Sasa
435.594
Jurs Tasa
400.45
Jurs Tpsa
35.1439
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
65.8628
Shadow Xz
50.536
Shadow Yz
27.1964
Shadow Nu
2.58513
Tcm Name2
FEN CHA DANG GUIMU JUPeperomia sui;ZHI YANG;MU JU
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/922.mol2/TCM_database/2007_3d_all/02414.mol2/TCM_database/2007_3d_all/06838.mol2
Reference
1, 2, 6, 658, 66034014454
Chi V 3 Ch
0
Dipole Mag
0.33393
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
10.479
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5048
Kappa 2 Am
5.67435
Kappa 3 Am
4.46244
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
4.515
Es Sum Dss C
2.825
Es Sum S Ch3
8.418
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-435.594
Jurs Dpsa 3
32.0639
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.05262
Jurs Fnsa 3
-0.07361
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
435.594
Jurs Pnsa 2
-458.513
Jurs Pnsa 3
-32.0639
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
189.742
Jurs Wnsa 2
-199.726
Jurs Wnsa 3
-13.9669
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Furcate Angelica*MayweedMayweed;BaIsam PopIar
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
5.227
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.445
Es Sum Sss Nh
0
Es Sum Ssss C
-0.497
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
4.309
Admet Ext Ppb
1.65932
Drug Likeness
0.706
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
2
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 Hacceptors
1
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.55668
Shadow Xyfrac
0.64497
Shadow Xzfrac
0.62818
Shadow Yzfrac
0.68849
Strain Energy
1.04
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
451.658
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4212
Shadow Ylength
7.08101
Shadow Zlength
5.57848
Admet Bbb Level
0
Isomeric Smiles
CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)OCC1=CC[C@H](CC1)[C@@](C)(CCC=C(C)C)O
Molecular Savol
384.662
Molecule Weight
220.44222.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.102042
Admet Solubility
-4.047
Canonical Smiles
CC1=CCC(CC1)C(C)(CCC=C(C)C)O
Herb Alias Names
alpha-BisabololBisabolol515-69-5(+)-alpha-Bisabolol23178-88-3(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-olD-alpha-Bisabolol(+)-(1'R,2R)-alpha-BisabololMFCD03846910Dragosantol
Minimized Energy
-0.55
Molecular Weight
220.220222.200
Molecular Volume
222.26
Molecular Weight
222.366222.37
Num Macro Chains
0
Molecular Formula
C15H26OC16H28
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.152
Admet Ext Hepatotoxic
-7.34285
Admet Unknown Alog P98
0
Molecular Surface Area
283.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.115
Admet Ext Ppb Applicability#Md
8.38565
Fda Maximum Daily Dose (Fdamdd)
0.0290.0360.0590.101
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.63292
Admet Ext Ppb Applicability#Mdpvalue
0.999857
Molecular Fractional Polar Surface Area
0.071
Admet Ext Hepatotoxic Applicability#Md
9.85645
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.533874
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.12135
Quantitative Estimate Of Drug Likeness（Qed）
0.5480.706