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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23671
- Core Entity Id
- 29498
- Source Entity Count
- 1
- Preferred Name
- Kanshone a
- Name En
- Pubchem Id
- 10466564
- Smiles Canonical
- CC1CCC=C2C1(C(C=CC2=O)C(C)(C)O)C
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- CSSWGHXLDCLRSF-DGFSRKRXSA-N
- Inchi
- InChI=1S/C15H22O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h7-10,13,17H,5-6H2,1-4H3/t10-,13+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1CCC=C2[C@]1([C@@H](C=CC2=O)C(C)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.8750
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7570
- Polar Surface Area
- 37.2900
- Molecular Volume
- 210.9400
- Alogp
- 2.6410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kanshone A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kanshone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kanshone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kanshone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kanshone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
kanshone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4R,4AR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4a,5,6,7-tetrahydronaphthalen-1(4H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,4AR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4a,5,6,7-tetrahydronaphthalen-1(4H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
115356-18-8
Role
alias
Source
HERB_v2
Preferred
No
Name
115356-18-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761940
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761940
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0149462
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0149462
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54596
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54596
Role
alias
Source
HERB_v2
Preferred
No
Name
E88974
Role
alias
Source
itcmdb_public
Preferred
No
Name
E88974
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8839
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8839
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8979
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8979
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4R,4AR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4a,5,6,7-tetrahydronaphthalen-1(4H)-one(4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one115356-18-8AKOS040761940CS-0149462DA-54596E88974FS-8839HY-N8979
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032039
Npass
NPC52836
Tcmid
12128
Sym Map
SMIT16162
Pub Chem
10466564
Tcmbank
TCMBANKIN037564
Etcm Ingredient
kanshone A
Itcmdb Generated
ITX-INGREDIENT-14F83B3845E6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
2.53335
Jy
2.57364
Bic
0.79666
Cic
0.58823
Phi
2.81366
Sic
0.85608
Log D
2.641
Sc 0
17
Sc 1
18
Sc 2
29
Type
Other ingredients
Alog P
2.641
Chi 0
12.8449
Chi 1
7.77572
Chi 2
8.27771
In Ch I
InChI=1S/C15H22O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h7-10,13,17H,5-6H2,1-4H3/t10-,13+,15+/m1/s1
Mol Wt
234.339
Pmi X
107.074
Energy
34.48
Sc 3 C
12
Sc 3 P
39
Smiles
CC1CCC=C2C1(C(C=CC2=O)C(C)(C)O)C
Zagreb
94
37 Flag
37
Chi 3 C
2.62199
Chi 3 P
6.40683
Chi V 0
11.1564
Chi V 1
6.43162
Chi V 2
6.23359
C Count
15
Kappa 1
13.4321
Kappa 2
4.28061
Kappa 3
2.0618
Mol Log P
2.875000000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.294
Chi 3 Ch
0
Dipole X
-0.16334
Dipole Y
-2.65965
Dipole Z
0.70594
Iac Mean
1.21589
In Ch Ikey
CSSWGHXLDCLRSF-DGFSRKRXSA-N
Is Chiral
0
Suppress
0
Admet Bbb
0.059
Chi V 3 C
1.7277
Chi V 3 P
4.66486
Es Sum D O
12.015
Es Sum T N
0
E Adj Equ
219.643
E Adj Mag
339.763
Hba Count
1
Hbd Count
0
Iac Total
47.4198
Jurs Rasa
0.81116
Jurs Rncg
0.33907
Jurs Rncs
10.1725
Jurs Rpcg
0.66462
Jurs Rpcs
4.49466
Jurs Rpsa
0.18883
Jurs Sasa
384.697
Jurs Tasa
312.052
Jurs Tpsa
72.6451
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
58.5037
Shadow Xz
41.5771
Shadow Yz
35.8378
Shadow Nu
1.59607
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/5.理气药(22-22)/甘松/Nardostachys chinensis/Structures/kanshone A.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
2.75658
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
10.36
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5639
Kappa 2 Am
3.80712
Kappa 3 Am
1.7881
Num Hdonors
1
Num Chains
6
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
0
Es Sum Dds N
0
Es Sum Ds Ch
5.611
Es Sum Dss C
1.032
Es Sum S Ch3
7.994
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-360.061
Jurs Dpsa 3
38.6706
Jurs Fnsa 1
0.96798
Jurs Fnsa 2
-1.1128
Jurs Fnsa 3
-0.09718
Jurs Fpsa 1
0.03201
Jurs Fpsa 2
0.00873
Jurs Fpsa 3
0.00334
Jurs Pnsa 1
372.379
Jurs Pnsa 2
-428.091
Jurs Pnsa 3
-37.3846
Jurs Ppsa 1
12.3178
Jurs Ppsa 3
1.286
Jurs Wnsa 1
143.253
Jurs Wnsa 2
-164.685
Jurs Wnsa 3
-14.3818
Jurs Wpsa 1
4.73863
Jurs Wpsa 3
0.49472
Num Pi Bonds
0
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
2.067
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.432
Es Sum Sss Nh
0
Es Sum Ssss C
-1.015
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
2.641
Admet Ext Ppb
-0.946616
Drug Likeness
0.757
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
3
Es Count Dss C
2
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
22
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
1.96505
Shadow Xyfrac
0.67715
Shadow Xzfrac
0.65441
Shadow Yzfrac
0.66206
Strain Energy
4.83
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
234.162
Molecular Sasa
414.358
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.07
Shadow Ylength
8.57959
Shadow Zlength
6.3092
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CCC=C2[C@]1([C@@H](C=CC2=O)C(C)(C)O)C
Molecular Savol
357.387
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.80938
Admet Solubility
-3.397
Canonical Smiles
CC1CCC=C2C1(C(C=CC2=O)C(C)(C)O)C
Herb Alias Names
115356-18-8(4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one(4R,4AR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4a,5,6,7-tetrahydronaphthalen-1(4H)-oneHY-N8979AKOS040761940FS-8839DA-54596CS-0149462E88974
Minimized Energy
29.65
Molecular Weight
234.160
Molecular Volume
210.94
Molecular Weight
234.33 g/mol
Molecule Formula
C15H22O2
Num Macro Chains
0
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.719
Admet Ext Hepatotoxic
-4.10157
Admet Unknown Alog P98
0
Molecular Surface Area
273.01
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
0.19
Admet Ext Ppb Applicability#Md
7.72996
Fda Maximum Daily Dose (Fdamdd)
0.922
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.48992
Admet Ext Ppb Applicability#Mdpvalue
0.999998
Molecular Fractional Polar Surface Area
0.136
Admet Ext Hepatotoxic Applicability#Md
10.1922
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.591007
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.058341
Quantitative Estimate Of Drug Likeness（Qed）
0.708