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: 1Target: 5Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10575
- Core Entity Id
- 14916
- Source Entity Count
- 1
- Preferred Name
- Ambrettolid
- Name En
- Pubchem Id
- 5365703
- Smiles Canonical
- O=C1CCCCC/C=C/CCCCCCCCO1
- Molecular Formula
- C16H28O2
- Molecular Weight
- 252.3980
- Inchikey
- NVIPUOMWGQAOIT-RQOWECAXSA-N
- Inchi
- InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2-
- Isomeric Smiles
- C1CCCCOC(=O)CCCCC/C=C\CCC1
- Cas Id
- 123-69-3
- Ob Score
- 40.5920
- Mol Logp
- 4.7806
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4580
- Polar Surface Area
- 26.3000
- Molecular Volume
- 235.9800
- Alogp
- 5.3060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ambrettolid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ambrettolid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ambrettolid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ambrettolid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ambrettolid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(8Z)-1-oxacycloheptadec-8-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8Z)-1-oxacycloheptadec-8-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-69-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-69-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Ambrettolide
Role
alias
Source
HERB_v2
Preferred
No
Name
Ambrettolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Musk
Role
alias
Source
HERB_v2
Preferred
No
Name
Musk
Role
alias
Source
itcmdb_public
Preferred
No
Name
Musk ambrette (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
Musk ambrette (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Musk natural
Role
alias
Source
HERB_v2
Preferred
No
Name
Musk natural
Role
alias
Source
itcmdb_public
Preferred
No
Name
Natural musk ambrette
Role
alias
Source
HERB_v2
Preferred
No
Name
Natural musk ambrette
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxacycloheptadec-8-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxacycloheptadec-8-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxacycloheptadec-8-en-2-one, (8Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxacycloheptadec-8-en-2-one, (8Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-oxacycloheptadec-8-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
16-Hydroxy-7-hexadecenoic acid lactone
Role
alias
Source
TCMBank
Preferred
No
Name
17598-28-6
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-30957
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006499
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-644-5
Role
alias
Source
TCMBank
Preferred
No
Name
Hexadec-7-en-16-olide
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001443
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001782
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001815
Role
alias
Source
TCMBank
Preferred
No
Name
OXACYCLOHEPTADEC-8-EN-2-ONE, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000403
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001041
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001178
Role
alias
Source
TCMBank
Preferred
No
Name
ambrettolid
Role
alias
Source
TCMBank
Preferred
No
Name
omega-6-Hexadecenlactone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8Z)-1-oxacycloheptadec-8-en-2-one123-69-3AmbrettolideMuskMusk ambrette (natural)Musk naturalNatural musk ambretteOxacycloheptadec-8-en-2-oneOxacycloheptadec-8-en-2-one, (8Z)-1-oxacycloheptadec-8-en-2-one16-Hydroxy-7-hexadecenoic acid lactone17598-28-6AI3-30957DivK1c_006499EINECS 204-644-5Hexadec-7-en-16-olideKBio1_001443KBio3_001782KBioGR_001815OXACYCLOHEPTADEC-8-EN-2-ONE, (Z)-SpecPlus_000403Spectrum3_001041Spectrum4_001178omega-6-Hexadecenlactone
Cross References
Trusted external identifiers retained for this final record.
Cas
123-69-37779-50-2
Herb
HBIN015829HBIN015830
Npass
NPC71761
Tcmid
102725633
Tcmsp
MOL012093MOL012443
Sym Map
SMIT12898SMIT13194
Pub Chem
5365703
Tcmbank
TCMBANKIN036123TCMBANKIN058617
Etcm Ingredient
Ambrettolid
Itcmdb Generated
ITX-INGREDIENT-30013E594F59ITX-INGREDIENT-AFF8E46F26D8
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.99107
Jx
2.12787
Jy
2.18711
Bic
0.46069
Cic
2.17884
Phi
9.82207
Sic
0.47748
Log D
5.306
Sc 0
18
Sc 1
18
Sc 2
19
Type
Other ingredients
Alog P
5.306
Chi 0
12.8911
Chi 1
8.89384
Chi 2
6.63226
In Ch I
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2-
Mol Wt
252.3979999999999
Pmi X
159.684
Cas Id
123-69-37779-50-2
Energy
10.98
Sc 3 C
1
Sc 3 P
19
Smiles
C([H])(=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])/C1([H])[H]
Zagreb
74
Chi 3 C
0.28867
Chi 3 P
4.64384
Chi V 0
11.6636
Chi V 1
7.7003
Chi V 2
5.2012
Kappa 1
16.0556
Kappa 2
12.0554
Kappa 3
10.6371
Mol Log P
4.780600000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.636
Chi 3 Ch
0
Dipole X
-6.00078
Dipole Y
3.17004
Dipole Z
-0.15496
Iac Mean
1.16256
In Ch Ikey
NVIPUOMWGQAOIT-RQOWECAXSA-N
Is Chiral
0
Ob Score
40.5919579540.59195795;36.92410693
Suppress
0
Tcm Name
黄葵
Admet Bbb
1.071
Chi V 3 C
0.05892
Chi V 3 P
3.44653
Es Sum D O
11.394
Es Sum T N
0
E Adj Equ
168.967
E Adj Mag
199.421
Hba Count
2
Hbd Count
0
Iac Total
53.4779
Jurs Rasa
0.87135
Jurs Rncg
0.24972
Jurs Rncs
0.8027
Jurs Rpcg
0.74336
Jurs Rpcs
6.46351
Jurs Rpsa
0.12864
Jurs Sasa
435.733
Jurs Tasa
379.679
Jurs Tpsa
56.0535
Num Atoms
18
Num Bonds
18
Num Rings
1
Shadow Xy
74.8739
Shadow Xz
39.487
Shadow Yz
33.3102
Shadow Nu
2.36591
Tcm Name2
HUANG KUI
V Adj Equ
163.056
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/356.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.7884
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
5.214
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4276
Kappa 2 Am
11.4598
Kappa 3 Am
10.0597
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
4.627
Es Sum Dss C
-0.005
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-295.648
Jurs Dpsa 3
35.0407
Jurs Fnsa 1
0.83925
Jurs Fnsa 2
-1.06199
Jurs Fnsa 3
-0.06893
Jurs Fpsa 1
0.16074
Jurs Fpsa 2
0.05639
Jurs Fpsa 3
0.01149
Jurs Pnsa 1
365.69
Jurs Pnsa 2
-462.74
Jurs Pnsa 3
-30.0334
Jurs Ppsa 1
70.0426
Jurs Ppsa 3
5.00734
Jurs Wnsa 1
159.343
Jurs Wnsa 2
-201.631
Jurs Wnsa 3
-13.0865
Jurs Wpsa 1
30.5199
Jurs Wpsa 3
2.18186
Num Pi Bonds
0
Tcm Name En
Musk-mallow
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
14.434
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
5.306
Admet Ext Ppb
-1.07891
Drug Likeness
0.458
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
1
Es Count S Ch3
0
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
2
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
17
Organic Count
18
Rad Of Gyration
2.12346
Shadow Xyfrac
0.68642
Shadow Xzfrac
0.7
Shadow Yzfrac
0.7225
Strain Energy
6.59
Es Count Ss Ch2
13
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
252.209
Molecular Sasa
531.659
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
11.5525
Shadow Ylength
9.44194
Shadow Zlength
4.8829
Admet Bbb Level
0
Isomeric Smiles
C1CCCCOC(=O)CCCCC/C=C\CCC1
Molecular Savol
454.562
Molecule Weight
252.44
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.22675
Admet Solubility
-5.857
Canonical Smiles
C1CCCCOC(=O)CCCCCC=CCCC1
Herb Alias Names
123-69-3AmbrettolideMusk naturalNatural musk ambretteOxacycloheptadec-8-en-2-one(8Z)-1-oxacycloheptadec-8-en-2-oneMuskOxacycloheptadec-8-en-2-one, (8Z)-Musk ambrette (natural)
Minimized Energy
4.39
Molecular Weight
252.210
Molecular Volume
235.98
Molecular Weight
252.392
Num Macro Chains
0
Molecular Formula
C16H28O2
Molecular Formula
C16H28O2
Molecular Formula
C16H28O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.733
Admet Ext Hepatotoxic
-24.6428
Admet Unknown Alog P98
0
Molecular Surface Area
295.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.093
Admet Ext Ppb Applicability#Md
10.4863
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0535
Admet Ext Ppb Applicability#Mdpvalue
0.74142
Molecular Fractional Polar Surface Area
0.088
Admet Ext Hepatotoxic Applicability#Md
9.53993
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000268
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.216811
Quantitative Estimate Of Drug Likeness（Qed）
0.458