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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9222
- Core Entity Id
- 13416
- Source Entity Count
- 1
- Preferred Name
- 9-oxonerolidol
- Name En
- Pubchem Id
- 133562833
- Smiles Canonical
- CC(=CC(=O)CC(=CCCC(C)(C=C)O)C)C
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3550
- Inchikey
- NYBCPVODSGRKRC-XETPBLJFSA-N
- Inchi
- InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,8,10,17H,1,7,9,11H2,2-5H3/b13-8+/t15-/m1/s1
- Isomeric Smiles
- CC(=CC(=O)C/C(=C/CC[C@@](C)(C=C)O)/C)C
- Cas Id
- Ob Score
- 36.1568
- Mol Logp
- 3.5753
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5420
- Polar Surface Area
- 37.2900
- Molecular Volume
- 225.6900
- Alogp
- 3.5600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-Oxonerolidol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-Oxonerolidol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-Oxonerolidol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-oxonerolidol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-oxonerolidol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,E)-10-Hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,E)-10-Hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
39703-15-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
39703-15-6
Role
alias
Source
HERB_v2
Preferred
No
Name
58865-88-6
Role
alias
Source
HERB_v2
Preferred
No
Name
58865-88-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-oxonerolidol
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948524
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948524
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0023346
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023346
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-50048
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-50048
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10052
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10052
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2805
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2805
Role
alias
Source
itcmdb_public
Preferred
No
Name
楠木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAN MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nanmu
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one(S,E)-10-Hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one39703-15-658865-88-6AKOS032948524CS-0023346DA-50048FS-10052HY-N2805楠木NAN MUNanmu
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014175
Tcmid
16385
Tcmsp
MOL002968
Sym Map
SMIT05115
Tcm Id
7264
Pub Chem
13356283353203337136444173331190
Tcmbank
TCMBANKIN027172TCMBANKIN053951
Etcm Ingredient
9-Oxonerolidol
Itcmdb Generated
ITX-INGREDIENT-88D31B805022ITX-INGREDIENT-DB1CCF820BE7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.40454
Jx
4.09864
Jy
4.17813
Bic
0.78773
Cic
0.68292
Phi
6.74039
Sic
0.83292
Log D
3.56
Sc 0
17
Sc 1
16
Sc 2
21
Type
Other ingredients
Alog P
3.56
Chi 0
13.4747
Chi 1
7.76485
Chi 2
7.48559
In Ch I
InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,8,10,17H,1,7,9,11H2,2-5H3/b13-8+/t15-/m1/s1
Mol Wt
236.355
Pmi X
41.2547
Energy
6.15
Sc 3 C
7
Sc 3 P
18
Smiles
CC(=CC(=O)CC(=CCCC(C)(C=C)O)C)C
Zagreb
74
Chi 3 C
2.1927
Chi 3 P
4.18609
Chi V 0
11.4159
Chi V 1
5.95958
Chi V 2
5.01522
Kappa 1
17
Kappa 2
8.16326
Kappa 3
9.67901
Mol Log P
3.575300000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.701
Chi 3 Ch
0
Dipole X
-2.73325
Dipole Y
-2.38225
Dipole Z
0.24129
Iac Mean
1.19554
In Ch Ikey
NYBCPVODSGRKRC-XETPBLJFSA-N
Is Chiral
0
Ob Score
36.15680136.1568010936.157
Suppress
0
Tcm Name
楠木
Admet Bbb
0.343
Chi V 3 C
1.15875
Chi V 3 P
2.48575
Es Sum D O
11.497
Es Sum T N
0
E Adj Equ
164.849
E Adj Mag
226.477
Hba Count
1
Hbd Count
0
Iac Total
49.0172
Jurs Rasa
0.86478
Jurs Rncg
0.29665
Jurs Rncs
12.6504
Jurs Rpcg
0.58914
Jurs Rpcs
3.98425
Jurs Rpsa
0.13521
Jurs Sasa
472.28
Jurs Tasa
408.421
Jurs Tpsa
63.8591
Num Atoms
17
Num Bonds
16
Num Rings
0
Shadow Xy
71.8402
Shadow Xz
53.8932
Shadow Yz
24.2244
Shadow Nu
2.71935
Tcm Name2
NAN MU
V Adj Equ
145.108
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/6532.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.63372
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
9.713
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.85
Kappa 2 Am
7.22944
Kappa 3 Am
8.6364
Num Hdonors
1
Num Chains
6
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
3.578
Es Sum Dds N
0
Es Sum Ds Ch
5.218
Es Sum Dss C
2.207
Es Sum S Ch3
7.507
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-404.17
Jurs Dpsa 3
44.0946
Jurs Fnsa 1
0.92789
Jurs Fnsa 2
-1.2076
Jurs Fnsa 3
-0.0893
Jurs Fpsa 1
0.0721
Jurs Fpsa 2
0.01947
Jurs Fpsa 3
0.00407
Jurs Pnsa 1
438.225
Jurs Pnsa 2
-570.322
Jurs Pnsa 3
-42.1721
Jurs Ppsa 1
34.0552
Jurs Ppsa 3
1.92251
Jurs Wnsa 1
206.965
Jurs Wnsa 2
-269.352
Jurs Wnsa 3
-19.9171
Jurs Wpsa 1
16.0836
Jurs Wpsa 3
0.90796
Num Pi Bonds
0
Tcm Name En
Nanmu
Admet Psa 2 D
38.116
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
1.846
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.819
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.56
Admet Ext Ppb
0.911459
Drug Likeness
0.542
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
3
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
2
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
0
Organic Count
17
Rad Of Gyration
2.74191
Shadow Xyfrac
0.7031
Shadow Xzfrac
0.60192
Shadow Yzfrac
0.64472
Strain Energy
3.54
Es Count Ss Ch2
3
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
236.178
Molecular Sasa
468.623
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6038
Shadow Ylength
6.5481
Shadow Zlength
5.73805
Admet Bbb Level
1
Isomeric Smiles
CC(=CC(=O)C/C(=C/CC[C@@](C)(C=C)O)/C)C
Molecular Savol
404.074
Molecule Weight
224.38
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.508291
Admet Solubility
-3.106
Canonical Smiles
CC(=CC(=O)CC(=CCCC(C)(C=C)O)C)C
Herb Alias Names
58865-88-6(6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one(S,E)-10-Hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-oneHY-N2805AKOS032948524DA-50048FS-10052CS-002334639703-15-6
Minimized Energy
2.61
Molecular Weight
236.180
Molecular Volume
225.69
Molecular Weight
236.35 g/mol
Num Macro Chains
0
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.03
Admet Ext Hepatotoxic
-10.2069
Admet Unknown Alog P98
0
Molecular Surface Area
307.79
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.168
Admet Ext Ppb Applicability#Md
10.5794
Fda Maximum Daily Dose (Fdamdd)
0.178
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1293
Admet Ext Ppb Applicability#Mdpvalue
0.699538
Molecular Fractional Polar Surface Area
0.121
Admet Ext Hepatotoxic Applicability#Md
9.0234
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.09654
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.445226
Quantitative Estimate Of Drug Likeness（Qed）
0.542