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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27922
- Core Entity Id
- 34220
- Source Entity Count
- 1
- Preferred Name
- Norketoagarofuran
- Name En
- Pubchem Id
- 12431535
- Smiles Canonical
- CC1(C2CCC3(CCCC(=O)C3(C2)O1)C)C
- Molecular Formula
- C14H22O2
- Molecular Weight
- 222.3280
- Inchikey
- GZGANJGCMJYOEK-SWHYSGLUSA-N
- Inchi
- InChI=1S/C14H22O2/c1-12(2)10-6-8-13(3)7-4-5-11(15)14(13,9-10)16-12/h10H,4-9H2,1-3H3/t10-,13+,14+/m1/s1
- Isomeric Smiles
- C[C@@]12CCCC(=O)[C@@]13C[C@@H](CC2)C(O3)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0934
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6290
- Polar Surface Area
- 26.3000
- Molecular Volume
- 197.9100
- Alogp
- 2.4820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norketoagarofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Norketoagarofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norketoagarofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Norketoagarofuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norketoagarofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
GZGANJGCMJYOEK-SWHYSGLUSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
GZGANJGCMJYOEK-SWHYSGLUSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3247239
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3247239
Role
alias
Source
itcmdb_public
Preferred
No
Name
nor-ketoagarofuran
Role
alias
Source
TCMBank
Preferred
No
Name
EagIewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
沉香CHEN XIANGEaglewoodGZGANJGCMJYOEK-SWHYSGLUSA-NSCHEMBL3247239nor-ketoagarofuranEagIewood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037353
Npass
NPC234827
Tcmid
1575928177
Sym Map
SMIT16914
Pub Chem
12431535
Tcmbank
TCMBANKIN036966TCMBANKIN047578
Etcm Ingredient
Norketoagarofuran
Itcmdb Generated
ITX-INGREDIENT-96BF86843773ITX-INGREDIENT-BE79F1503009
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.40563
Jx
2.0294
Jy
2.08919
Bic
0.80171
Cic
0.59436
Phi
1.94879
Sic
0.8514
Log D
2.482
Sc 0
16
Sc 1
18
Sc 2
31
Type
Other ingredients
Alog P
2.482
Chi 0
11.6044
Chi 1
7.39721
Chi 2
8.11515
In Ch I
InChI=1S/C14H22O2/c1-12(2)10-6-8-13(3)7-4-5-11(15)14(13,9-10)16-12/h10H,4-9H2,1-3H3/t10-,13+,14+/m1/s1
Mol Wt
222.328
Pmi X
80.8825
Energy
23.23
Sc 3 C
14
Sc 3 P
45
Smiles
C1([H])([H])[C@]2(C([H])([H])[H])[C@]3(C([H])([H])[C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])O3)C([H])([H])C2([H])[H])C(=O)C([H])([H])C1([H])[H]
Zagreb
98
37 Flag
37
Chi 3 C
2.60095
Chi 3 P
7.04249
Chi V 0
10.6365
Chi V 1
6.63175
Chi V 2
6.80964
C Count
14
Kappa 1
11.1111
Kappa 2
3.05931
Kappa 3
1.25827
Mol Log P
3.093400000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
62.59
Chi 3 Ch
0
Dipole X
-0.11517
Dipole Y
0.74832
Dipole Z
-0.64515
Iac Mean
1.21081
In Ch Ikey
GZGANJGCMJYOEK-SWHYSGLUSA-N
Is Chiral
0
Suppress
0
Tcm Name
沉香
Admet Bbb
0.198
Chi V 3 C
1.95731
Chi V 3 P
5.55664
Es Sum D O
12.376
Es Sum T N
0
E Adj Equ
228.194
E Adj Mag
369.16
Hba Count
2
Hbd Count
0
Iac Total
46.0108
Jurs Rasa
0.86746
Jurs Rncg
0.36565
Jurs Rncs
3.7611
Jurs Rpcg
0.43678
Jurs Rpcs
0.73845
Jurs Rpsa
0.13253
Jurs Sasa
360.564
Jurs Tasa
312.776
Jurs Tpsa
47.7872
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
50.1434
Shadow Xz
40.9234
Shadow Yz
33.8561
Shadow Nu
1.52212
Tcm Name2
CHEN XIANG
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2007_3d_all/15768.mol2
Reference
13, 2788
Chi V 3 Ch
0
Dipole Mag
0.99472
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
6.33
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.7632
Kappa 2 Am
2.89695
Kappa 3 Am
1.17798
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
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
0.385
Es Sum S Ch3
6.612
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-289.555
Jurs Dpsa 3
26.4606
Jurs Fnsa 1
0.90153
Jurs Fnsa 2
-0.88869
Jurs Fnsa 3
-0.07176
Jurs Fpsa 1
0.09846
Jurs Fpsa 2
0.03713
Jurs Fpsa 3
0.00163
Jurs Pnsa 1
325.059
Jurs Pnsa 2
-320.428
Jurs Pnsa 3
-25.8716
Jurs Ppsa 1
35.5044
Jurs Ppsa 3
0.58897
Jurs Wnsa 1
117.205
Jurs Wnsa 2
-115.535
Jurs Wnsa 3
-9.32837
Jurs Wpsa 1
12.8016
Jurs Wpsa 3
0.21236
Num Pi Bonds
0
Tcm Name En
Eaglewood
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
6.353
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.585
Es Sum Sss Nh
0
Es Sum Ssss C
-0.394
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.482
Admet Ext Ppb
-1.47861
Drug Likeness
0.629
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
3
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
22
Num Ring Bonds
14
Organic Count
16
Rad Of Gyration
1.7788
Shadow Xyfrac
0.69391
Shadow Xzfrac
0.69531
Shadow Yzfrac
0.71314
Strain Energy
3.84
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
222.162
Molecular Sasa
385.76
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.465
Shadow Ylength
7.63466
Shadow Zlength
6.21829
Admet Bbb Level
1
Isomeric Smiles
C[C@@]12CCCC(=O)[C@@]13C[C@@H](CC2)C(O3)(C)C
Molecular Savol
328.786
Num Atom Classes
15
Num Bridge Bonds
9
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.93591
Admet Solubility
-4.106
Canonical Smiles
CC1(C2CCC3(CCCC(=O)C3(C2)O1)C)C
Herb Alias Names
SCHEMBL3247239GZGANJGCMJYOEK-SWHYSGLUSA-N
Minimized Energy
19.39
Molecular Weight
222.160
Molecular Volume
197.91
Molecular Weight
222.32 g/mol
Num Macro Chains
0
Molecular Formula
C14H22O2
Molecular Formula
C14H22O2
Molecular Formula
C14H22O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
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
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.403
Admet Ext Hepatotoxic
-4.88153
Admet Unknown Alog P98
0
Molecular Surface Area
245.87
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
0.128
Admet Ext Ppb Applicability#Md
10.3218
Fda Maximum Daily Dose (Fdamdd)
0.266
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.66964
Admet Ext Ppb Applicability#Mdpvalue
0.807695
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
11.665
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.519197
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000607
Quantitative Estimate Of Drug Likeness（Qed）
0.629