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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23724
- Core Entity Id
- 29556
- Source Entity Count
- 1
- Preferred Name
- (+)-karanone
- Name En
- Pubchem Id
- 5318779
- Smiles Canonical
- CC1CC=CC2=CC(=O)C(CC12C)C(=C)C
- Molecular Formula
- C15H20O
- Molecular Weight
- 216.3240
- Inchikey
- LJZMUACYVPDSPJ-NJZAAPMLSA-N
- Inchi
- InChI=1S/C15H20O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h5,7-8,11,13H,1,6,9H2,2-4H3/t11-,13+,15+/m0/s1
- Isomeric Smiles
- C[C@H]1CC=CC2=CC(=O)[C@H](C[C@]12C)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6802
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6110
- Polar Surface Area
- 17.0700
- Molecular Volume
- 197.5600
- Alogp
- 3.5180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Karanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Karanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-karanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-karanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-karanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSXAA
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:228929
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228929
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EagIewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-oneAC1NSXAACHEBI:228929CHEN XIANGEagIewood沉香Aquilaria agallocha5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032098
Npass
NPC275050
Tcmid
12160
Sym Map
SMIT16182
Pub Chem
5318779
Tcmbank
TCMBANKIN006791TCMBANKIN056300TCMBANKIN023620
Etcm Ingredient
(+)-Karanone
Itcmdb Generated
ITX-INGREDIENT-B8E9617CA0BFITX-INGREDIENT-57289D24F79AITX-INGREDIENT-2808605E03EE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75
Jx
2.4227
Jy
2.44543
Bic
0.85376
Cic
0.25
Phi
2.64904
Sic
0.9375
Log D
3.518
Sc 0
16
Sc 1
17
Sc 2
26
Type
Other ingredients
Alog P
3.518
Chi 0
11.9223
Chi 1
7.44821
Chi 2
7.35967
In Ch I
InChI=1S/C15H20O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h5,7-8,11,13H,1,6,9H2,2-4H3/t11-,13+,15+/m0/s1
Mol Wt
216.324
Pmi X
78.7154
Energy
6.06
Sc 3 C
9
Sc 3 P
35
Smiles
CC1CC=CC2=CC(=O)C(CC12C)C(=C)C
Zagreb
86
37 Flag
37
Chi 3 C
1.74634
Chi 3 P
6.16716
Chi V 0
10.4163
Chi V 1
6.02871
Chi V 2
5.56169
C Count
15
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.07999
Mol Log P
3.680200000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.288
Chi 3 Ch
0
Dipole X
-0.93481
Dipole Y
-1.45005
Dipole Z
-1.05736
Iac Mean
1.14098
In Ch Ikey
LJZMUACYVPDSPJ-NJZAAPMLSA-N
Is Chiral
0
Suppress
0
Tcm Name
沉香
Admet Bbb
0.659
Chi V 3 C
1.28898
Chi V 3 P
4.39839
Es Sum D O
11.968
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
41.0754
Jurs Rasa
0.89374
Jurs Rncg
0.32026
Jurs Rncs
12.9023
Jurs Rpcg
0.79088
Jurs Rpcs
2.10121
Jurs Rpsa
0.10625
Jurs Sasa
379.148
Jurs Tasa
338.861
Jurs Tpsa
40.2869
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
57.752
Shadow Xz
40.2306
Shadow Yz
31.8156
Shadow Nu
1.6976
Tcm Name2
CHEN XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/4683.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
2.02348
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
11.3776
Kappa 2 Am
3.72527
Kappa 3 Am
1.72006
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
3.954
Es Sum Dds N
0
Es Sum Ds Ch
6.16
Es Sum Dss C
2.454
Es Sum S Ch3
6.533
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-353.063
Jurs Dpsa 3
31.2839
Jurs Fnsa 1
0.9656
Jurs Fnsa 2
-0.88684
Jurs Fnsa 3
-0.0802
Jurs Fpsa 1
0.03439
Jurs Fpsa 2
0.00707
Jurs Fpsa 3
0.00231
Jurs Pnsa 1
366.106
Jurs Pnsa 2
-336.242
Jurs Pnsa 3
-30.4054
Jurs Ppsa 1
13.0424
Jurs Ppsa 3
0.87852
Jurs Wnsa 1
138.808
Jurs Wnsa 2
-127.486
Jurs Wnsa 3
-11.5282
Jurs Wpsa 1
4.945
Jurs Wpsa 3
0.33309
Num Pi Bonds
0
Tcm Name En
EagIewood
Level1 Name
5.理气药(22-22)
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
2.045
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.639
Es Sum Sss Nh
0
Es Sum Ssss C
0.159
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.517
Admet Ext Ppb
3.61975
Drug Likeness
0.611
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
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
1
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.09297
Shadow Xyfrac
0.74666
Shadow Xzfrac
0.69333
Shadow Yzfrac
0.69829
Strain Energy
1.82
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
216.151
Molecular Sasa
406.104
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.92489
Shadow Ylength
7.79317
Shadow Zlength
5.8464
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC=CC2=CC(=O)[C@H](C[C@]12C)C(=C)C
Molecular Savol
351.906
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.22043
Admet Solubility
-4.625
Canonical Smiles
CC1CC=CC2=CC(=O)C(CC12C)C(=C)C
Herb Alias Names
CHEBI:228929(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
Minimized Energy
4.24
Molecular Weight
216.150
Molecular Volume
197.56
Molecular Weight
216.319
Molecule Formula
C15H20O
Num Macro Chains
0
Molecular Formula
C15H20O
Molecular Formula
C15H20O
Molecular Formula
C15H20O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.985
Admet Ext Hepatotoxic
-5.97843
Admet Unknown Alog P98
0
Molecular Surface Area
251.27
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
0.107
Admet Ext Ppb Applicability#Md
8.25837
Fda Maximum Daily Dose (Fdamdd)
0.822
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3074
Admet Ext Ppb Applicability#Mdpvalue
0.999933
Molecular Fractional Polar Surface Area
0.067
Admet Ext Hepatotoxic Applicability#Md
8.54783
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.073252
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.682819
Quantitative Estimate Of Drug Likeness（Qed）
0.562