Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15899
- Core Entity Id
- 20840
- Source Entity Count
- 1
- Preferred Name
- Cyclopentadecanone
- Name En
- Pubchem Id
- 10409
- Smiles Canonical
- C1CCCCCCCC(=O)CCCCCC1
- Molecular Formula
- C15H28O
- Molecular Weight
- 224.3880
- Inchikey
- OSOIQJGOYGSIMF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H28O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h1-14H2
- Isomeric Smiles
- C1CCCCCCCC(=O)CCCCCC1
- Cas Id
- Ob Score
- Mol Logp
- 5.0305
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5640
- Polar Surface Area
- 17.0700
- Molecular Volume
- 220.2000
- Alogp
- 5.4200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclopentadecanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclopentadecanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclopentadecanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
502-72-7
Role
alias
Source
HERB_v2
Preferred
No
Name
502-72-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1618444
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1618444
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-951-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-951-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Exaltone
Role
alias
Source
HERB_v2
Preferred
No
Name
Exaltone
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00001266
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00001266
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 63900
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 63900
Role
alias
Source
itcmdb_public
Preferred
No
Name
Normuscon
Role
alias
Source
HERB_v2
Preferred
No
Name
Normuscon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Normuscone
Role
alias
Source
HERB_v2
Preferred
No
Name
Normuscone
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-T09G246LET
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T09G246LET
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclopentadecanone
Role
alias
Source
TCMBank
Preferred
No
Name
麝香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Abelmusk
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
502-72-7BRN 1618444EINECS 207-951-2ExaltoneMFCD00001266NSC 63900NormusconNormusconeUNII-T09G246LET麝香SHE XIANGAbelmusk
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022334HBIN037365
Npass
NPC198118
Tcmid
1576932449
Sym Map
SMIT25749
Pub Chem
10409
Tcmbank
TCMBANKIN058616TCMBANKIN053648
Etcm Ingredient
Cyclopentadecanone
Itcmdb Generated
ITX-INGREDIENT-7F8ACAFA44A5ITX-INGREDIENT-545C781CB94BITX-INGREDIENT-946CD998DC13
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.18627
Jx
2.11205
Jy
2.13367
Bic
0.29022
Cic
2.81372
Phi
8.46773
Sic
0.29656
Log D
5.42
Sc 0
16
Sc 1
16
Sc 2
17
Type
Other ingredients
Alog P
5.42
Chi 0
11.4768
Chi 1
7.89384
Chi 2
5.92516
In Ch I
InChI=1S/C15H28O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h1-14H2
Mol Wt
224.3879999999999
Pmi X
130.177
Energy
14.58
Sc 3 C
1
Sc 3 P
17
Smiles
C1CCCCCCCC(=O)CCCCCC1
Zagreb
66
Chi 3 C
0.28867
Chi 3 P
4.14384
Chi V 0
10.8077
Chi V 1
7.41123
Chi V 2
5.28131
Kappa 1
14.0625
Kappa 2
10.173
Kappa 3
8.8166
Mol Log P
5.030500000000004
Sc 3 Ch
0
Version
v2
Alog P Mr
69.656
Chi 3 Ch
0
Dipole X
2.08886
Dipole Y
2.29693
Dipole Z
0.16882
Iac Mean
1.06831
In Ch Ikey
OSOIQJGOYGSIMF-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
麝香
Admet Bbb
1.247
Chi V 3 C
0.10206
Chi V 3 P
3.66123
Es Sum D O
11.52
Es Sum T N
0
E Adj Equ
144.666
E Adj Mag
172.974
Hba Count
1
Hbd Count
0
Iac Total
47.0057
Jurs Rasa
0.8838
Jurs Rncg
0.32412
Jurs Rncs
15.2112
Jurs Rpcg
0.91606
Jurs Rpcs
7.08013
Jurs Rpsa
0.11619
Jurs Sasa
403.906
Jurs Tasa
356.976
Jurs Tpsa
46.93
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
68.9371
Shadow Xz
39.0404
Shadow Yz
34.2103
Shadow Nu
2.38727
Tcm Name2
SHE XIANG
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/6383.mol2
Reference
2, 1521
Chi V 3 Ch
0
Dipole Mag
3.1093
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7338
Kappa 2 Am
9.86497
Kappa 3 Am
8.52005
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
0.509
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
-279.761
Jurs Dpsa 3
30.9741
Jurs Fnsa 1
0.84632
Jurs Fnsa 2
-0.7825
Jurs Fnsa 3
-0.07334
Jurs Fpsa 1
0.15367
Jurs Fpsa 2
0.02221
Jurs Fpsa 3
0.00335
Jurs Pnsa 1
341.834
Jurs Pnsa 2
-316.054
Jurs Pnsa 3
-29.6209
Jurs Ppsa 1
62.0722
Jurs Ppsa 3
1.35318
Jurs Wnsa 1
138.069
Jurs Wnsa 2
-127.656
Jurs Wnsa 3
-11.9641
Jurs Wpsa 1
25.0713
Jurs Wpsa 3
0.54656
Num Pi Bonds
0
Tcm Name En
Abelmusk
Admet Psa 2 D
17.3
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
17.636
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
1
Num H Donors
0
Admet Alog P98
5.42
Admet Ext Ppb
-0.318968
Drug Likeness
0.564
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
1
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
1.9161
Shadow Xyfrac
0.60843
Shadow Xzfrac
0.68542
Shadow Yzfrac
0.72081
Strain Energy
5.15
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
224.214
Molecular Sasa
496.649
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
11.6608
Shadow Ylength
9.71643
Shadow Zlength
4.88456
Admet Bbb Level
0
Isomeric Smiles
C1CCCCCCCC(=O)CCCCCC1
Molecular Savol
421.431
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.430901
Admet Solubility
-5.88
Canonical Smiles
C1CCCCCCCC(=O)CCCCCC1
Herb Alias Names
502-72-7ExaltoneNormusconeNormusconEINECS 207-951-2UNII-T09G246LETMFCD00001266NSC 63900BRN 1618444
Minimized Energy
9.43
Molecular Weight
224.210
Molecular Volume
220.2
Molecular Weight
224.38 g/mol
Num Macro Chains
0
Molecular Formula
C15H28O
Molecular Formula
C15H28O
Molecular Formula
C15H28O
Num Rotatable Bonds
0
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
0
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.821
Admet Ext Hepatotoxic
-11.3495
Admet Unknown Alog P98
0
Molecular Surface Area
268.9
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.087
Admet Ext Ppb Applicability#Md
8.70769
Fda Maximum Daily Dose (Fdamdd)
0.052
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.3893
Admet Ext Ppb Applicability#Mdpvalue
0.999179
Molecular Fractional Polar Surface Area
0.063
Admet Ext Hepatotoxic Applicability#Md
9.82176
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010469
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.129995
Quantitative Estimate Of Drug Likeness（Qed）
0.564