Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19021
- Core Entity Id
- 24320
- Source Entity Count
- 1
- Preferred Name
- Exaltolide
- Name En
- Pubchem Id
- 235414
- Smiles Canonical
- C1CCCCCCCOC(=O)CCCCCC1
- Molecular Formula
- C15H28O2
- Molecular Weight
- 240.3870
- Inchikey
- FKUPPRZPSYCDRS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
- Isomeric Smiles
- C1CCCCCCCOC(=O)CCCCCC1
- Cas Id
- 106-02-5
- Ob Score
- 15.0350
- Mol Logp
- 4.6145
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5780
- Polar Surface Area
- 26.3000
- Molecular Volume
- 227.7500
- Alogp
- 5.2940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Exaltolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Exaltolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Exaltolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Exaltolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1, 15-Pentadecanolide
Role
alias
Source
TCMBank
Preferred
No
Name
1-Oxa-2-cyclohexadecanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-oxacyclohexadecan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
106-02-5
Role
alias
Source
TCMBank
Preferred
No
Name
106-02-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
106-02-5
Role
alias
Source
HERB_v2
Preferred
No
Name
15-Hydroxypentadecanoic acid lactone
Role
alias
Source
TCMBank
Preferred
No
Name
15-Pentadecanolactone
Role
alias
Source
TCMBank
Preferred
No
Name
15-Pentadecanolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
15-Pentadecanolide
Role
alias
Source
HERB_v2
Preferred
No
Name
15-Pentadecanolide
Role
alias
Source
TCMBank
Preferred
No
Name
16-oxacyclohexadecan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Pentadecalone
Role
alias
Source
TCMBank
Preferred
No
Name
2-oxacyclohexadecan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
81031-90-5
Role
alias
Source
TCMBank
Preferred
No
Name
AC-9864
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L5UBZ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6HS8
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-47717
Role
alias
Source
TCMBank
Preferred
No
Name
AK103359
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015964064
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-64867
Role
alias
Source
TCMBank
Preferred
No
Name
BC213449
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-106-02-5
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3560504
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopentadecanolactone
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopentadecanolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopentadecanolide
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopentadecanolide
Role
alias
Source
HERB_v2
Preferred
No
Name
DSSTox_CID_24359
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_44359
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_80167
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID6044359
Role
alias
Source
TCMBank
Preferred
No
Name
EC 203-354-6
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2840
Role
alias
Source
TCMBank
Preferred
No
Name
FKUPPRZPSYCDRS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0624246
Role
alias
Source
TCMBank
Preferred
No
Name
J-001527
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp000558
Role
alias
Source
TCMBank
Preferred
No
Name
KB-259122
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000WPF
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2237516421
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00039667
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-002-508-812
Role
alias
Source
TCMBank
Preferred
No
Name
Muskalactone
Role
alias
Source
TCMBank
Preferred
No
Name
Muskolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Muskolactone
Role
alias
Source
TCMBank
Preferred
No
Name
Muskolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00248297-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00255022-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC36763
Role
alias
Source
TCMBank
Preferred
No
Name
OK17S3S98K
Role
alias
Source
TCMBank
Preferred
No
Name
Oxacyclohexadecan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxacyclohexadecan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
Oxacyclohexadecan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxacyclohexadecan-2-one, 9CI, 8CI
Role
alias
Source
TCMBank
Preferred
No
Name
P0985
Role
alias
Source
TCMBank
Preferred
No
Name
PENTADECALACTONE
Role
alias
Source
HERB_v2
Preferred
No
Name
PENTADECALACTONE
Role
alias
Source
TCMBank
Preferred
No
Name
PENTADECALACTONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadecan-15-olide
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentadecan-15-olide
Role
alias
Source
TCMBank
Preferred
No
Name
Pentadecan-15-olide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadecanoic acid, .xi.-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
Pentadecanoic acid, 15-hydroxy-, .xi.-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
Pentadecanoic acid, 15-hydroxy-, laquo Xiraquo -lactone
Role
alias
Source
TCMBank
Preferred
No
Name
Pentadecanolactone
Role
alias
Source
TCMBank
Preferred
No
Name
Pentadecanolide
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentadecanolide
Role
alias
Source
TCMBank
Preferred
No
Name
Pentadecanolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadecanolide, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Pentadecanolide, puriss., >=99.0% (GC)
Role
alias
Source
TCMBank
Preferred
No
Name
Pentalide
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentalide
Role
alias
Source
TCMBank
Preferred
No
Name
Pentalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
RT-000456
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL114310
Role
alias
Source
TCMBank
Preferred
No
Name
ST2419763
Role
alias
Source
TCMBank
Preferred
No
Name
ST50330570
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-01825
Role
alias
Source
TCMBank
Preferred
No
Name
TC-153612
Role
alias
Source
TCMBank
Preferred
No
Name
Thibetolide
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_301123
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-OK17S3S98K
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4023520
Role
alias
Source
TCMBank
Preferred
No
Name
exaltolide
Role
alias
Source
TCMBank
Preferred
No
Name
omega-Pentadecalactone
Role
alias
Source
TCMBank
Preferred
No
Name
omega-Pentadecalactone, >=98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
pentadecano-15-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1, 15-Pentadecanolide1-Oxa-2-cyclohexadecanone1-oxacyclohexadecan-2-one106-02-515-Hydroxypentadecanoic acid lactone15-Pentadecanolactone15-Pentadecanolide16-oxacyclohexadecan-1-one2-Pentadecalone2-oxacyclohexadecan-1-one81031-90-5AC-9864AC1L5UBZAC1Q6HS8AJ-47717AK103359AKOS015964064ANW-64867BC213449CAS-106-02-5CHEMBL3560504CyclopentadecanolactoneCyclopentadecanolideDSSTox_CID_24359DSSTox_GSID_44359DSSTox_RID_80167DTXSID6044359EC 203-354-6FEMA 2840FKUPPRZPSYCDRS-UHFFFAOYSA-NFT-0624246J-001527Jsp000558KB-259122KS-00000WPFMCULE-2237516421MFCD00039667MolPort-002-508-812MuskalactoneMuskolactoneNCGC00248297-01NCGC00255022-01NSC36763OK17S3S98KOxacyclohexadecan-2-oneOxacyclohexadecan-2-one, 9CI, 8CIP0985PENTADECALACTONEPentadecan-15-olidePentadecanoic acid, .xi.-lactonePentadecanoic acid, 15-hydroxy-, .xi.-lactonePentadecanoic acid, 15-hydroxy-, laquo Xiraquo -lactonePentadecanolactonePentadecanolidePentadecanolide, 98%Pentadecanolide, puriss., >=99.0% (GC)PentalideRT-000456SCHEMBL114310ST2419763ST50330570STOCK1N-01825TC-153612ThibetolideTox21_301123UNII-OK17S3S98KZINC4023520omega-Pentadecalactoneomega-Pentadecalactone, >=98%, FGpentadecano-15-lactone白芷BAI ZHIDahurian Angelica
Cross References
Trusted external identifiers retained for this final record.
Cas
106-02-5
Herb
HBIN026276
Npass
NPC223249
Tcmid
7671
Tcmsp
MOL004016
Sym Map
SMIT06003SMIT15372
Pub Chem
235414
Tcmbank
TCMBANKIN029663TCMBANKIN051799
Itcmdb Generated
ITX-INGREDIENT-A92604AC55AA
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.14006
Jx
2.0655
Jy
2.1277
Bic
0.2734
Cic
2.94739
Phi
9.30078
Sic
0.27891
Log D
5.294
Sc 0
17
Sc 1
17
Sc 2
18
Alog P
5.294
Chi 0
12.1839
Chi 1
8.39384
Chi 2
6.27871
In Ch I
InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
Mol Wt
240.3869999999999
Pmi X
162.891
Cas Id
106-02-5
Energy
12.97
Sc 3 C
1
Sc 3 P
18
Smiles
C1CCCCCCCOC(=O)CCCCCC1
Zagreb
70
Chi 3 C
0.28867
Chi 3 P
4.39384
Chi V 0
11.216
Chi V 1
7.55047
Chi V 2
5.2131
Kappa 1
15.0588
Kappa 2
11.1111
Kappa 3
9.67901
Mol Log P
4.614500000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
70.918
Chi 3 Ch
0
Dipole X
0.06731
Dipole Y
-4.42329
Dipole Z
-0.61159
Iac Mean
1.15386
In Ch Ikey
FKUPPRZPSYCDRS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
15.03515.03522715.03522737
Suppress
1
Tcm Name
白芷
Admet Bbb
1.067
Chi V 3 C
0.05892
Chi V 3 P
3.53828
Es Sum D O
11.353
Es Sum T N
0
E Adj Equ
156.739
E Adj Mag
186.117
Hba Count
2
Hbd Count
0
Iac Total
51.9241
Jurs Rasa
0.83496
Jurs Rncg
0.26651
Jurs Rncs
4.05492
Jurs Rpcg
0.74336
Jurs Rpcs
3.94992
Jurs Rpsa
0.16503
Jurs Sasa
419.144
Jurs Tasa
349.971
Jurs Tpsa
69.1727
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
68.8085
Shadow Xz
38.3105
Shadow Yz
37.5483
Shadow Nu
2.20134
Tcm Name2
BAI ZHI
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3028.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.46587
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
5.203
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6901
Kappa 2 Am
10.7632
Kappa 3 Am
9.34213
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
0
Es Sum Dss C
0.011
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
-344.271
Jurs Dpsa 3
36.4971
Jurs Fnsa 1
0.91068
Jurs Fnsa 2
-1.07978
Jurs Fnsa 3
-0.08043
Jurs Fpsa 1
0.08931
Jurs Fpsa 2
0.03133
Jurs Fpsa 3
0.00664
Jurs Pnsa 1
381.708
Jurs Pnsa 2
-452.579
Jurs Pnsa 3
-33.7117
Jurs Ppsa 1
37.4366
Jurs Ppsa 3
2.78535
Jurs Wnsa 1
159.991
Jurs Wnsa 2
-189.696
Jurs Wnsa 3
-14.1301
Jurs Wpsa 1
15.6913
Jurs Wpsa 3
1.16746
Num Pi Bonds
0
Tcm Name En
Dahurian Angelica
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
16.598
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
5.294
Admet Ext Ppb
-1.91754
Drug Likeness
0.578
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
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
16
Organic Count
17
Rad Of Gyration
1.95723
Shadow Xyfrac
0.636
Shadow Xzfrac
0.71272
Shadow Yzfrac
0.764
Strain Energy
9.15
Es Count Ss Ch2
14
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
240.209
Molecular Sasa
513.339
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.8778
Shadow Ylength
9.94589
Shadow Zlength
4.94144
Admet Bbb Level
0
Isomeric Smiles
C1CCCCCCCOC(=O)CCCCCC1
Molecular Savol
436.337
Molecule Weight
484.54
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.46037
Admet Solubility
-5.811
Canonical Smiles
C1CCCCCCCOC(=O)CCCCCC1
Herb Alias Names
Oxacyclohexadecan-2-one106-02-5CyclopentadecanolidePentadecanolidePentalide15-PentadecanolidePentadecan-15-olidePENTADECALACTONEMuskolactone
Minimized Energy
3.82
Molecular Volume
227.75
Molecular Weight
240.38
Molecule Formula
C15H28O2
Num Macro Chains
0
Molecular Formula
C15H28O2
Molecular Formula
C15H28O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6003.0
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
-5.444
Admet Ext Hepatotoxic
-34.9064
Admet Unknown Alog P98
0
Molecular Surface Area
282.21
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
0.096
Admet Ext Ppb Applicability#Md
9.84897
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4375
Admet Ext Ppb Applicability#Mdpvalue
0.935355
Molecular Fractional Polar Surface Area
0.093
Admet Ext Hepatotoxic Applicability#Md
9.21575
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001121
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.351788