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Herb: 8Ingredient: 1Target: 11Links: 19
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17167
- Core Entity Id
- 22251
- Source Entity Count
- 1
- Preferred Name
- Dihydrokaranone
- Name En
- Pubchem Id
- 10353347
- Smiles Canonical
- CC(C)=C1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- DZOKWSREAZGFFC-ABAIWWIYSA-N
- Inchi
- InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1CCCC2=CC(=O)C(=C(C)C)C[C@@]12C
- Cas Id
- 19598-45-9
- Ob Score
- 28.8616
- Mol Logp
- 4.0483
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5610
- Polar Surface Area
- 17.0700
- Molecular Volume
- 204.7700
- Alogp
- 4.3130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrokaranone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrokaranone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrokaranone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrokaranone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dihydrokaranone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4aR,5S)-3-isopropylidene-4a,5-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aR,5S)-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(?)-Dihydrokaranone
Role
alias
Source
TCMBank
Preferred
No
Name
19598-45-9
Role
alias
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
Name
白木香;沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MU XIANG;CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese EagIewood;Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
dehydrofukinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
沉香Aquilaria agallochaCHEN XIANG(4aR,5S)-3-isopropylidene-4a,5-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one(4aR,5S)-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one(?)-Dihydrokaranone19598-45-95.理气药(22-22)qi-regulating medicinal白木香;沉香BAI MU XIANG;CHEN XIANGChinese EagIewood;Eaglewooddehydrofukinone
Cross References
Trusted external identifiers retained for this final record.
Cas
19598-45-9
Herb
HBIN023917
Npass
NPC296929
Tcmid
5659
Tcmsp
MOL010508
Sym Map
SMIT11548SMIT15079
Pub Chem
10353347
Tcmbank
TCMBANKIN047216TCMBANKIN055726TCMBANKIN004328
Etcm Ingredient
Dihydrokaranonedehydrofukinone
Itcmdb Generated
ITX-INGREDIENT-3FAAD60EF3DDITX-INGREDIENT-236407BA37F9ITX-INGREDIENT-06CAC23D664BITX-INGREDIENT-569ADD18103E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70281
Jx
2.44602
Jy
2.46876
Bic
0.85675
Cic
0.29718
Phi
2.81185
Sic
0.9257
Log D
4.313
Sc 0
16
Sc 1
17
Sc 2
26
Alog P
4.313
Chi 0
11.9223
Chi 1
7.44821
Chi 2
7.35967
In Ch I
InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1
Mol Wt
218.3399999999999
Pmi X
72.4044
Cas Id
19598-45-9
Energy
6.88
Sc 3 C
9
Sc 3 P
35
Smiles
C1(=O)\C(=C(/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[C@@]2(C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])=C1[H]
Zagreb
86
37 Flag
37
Chi 3 C
1.74634
Chi 3 P
6.16716
Chi V 0
10.8914
Chi V 1
6.3664
Chi V 2
5.8999
C Count
15
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.07999
Mol Log P
4.048300000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.003
Chi 3 Ch
0
Dipole X
1.1677
Dipole Y
-1.30481
Dipole Z
-0.25129
Iac Mean
1.12395
In Ch Ikey
DZOKWSREAZGFFC-ABAIWWIYSA-N
Is Chiral
0
Ob Score
28.86157328.8615731928.862
Suppress
1
Tcm Name
沉香
Admet Bbb
0.905
Chi V 3 C
1.3308
Chi V 3 P
4.65479
Es Sum D O
12.005
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
42.7104
Jurs Rasa
0.9068
Jurs Rncg
0.35237
Jurs Rncs
12.7613
Jurs Rpcg
1
Jurs Rpcs
5.79662
Jurs Rpsa
0.09319
Jurs Sasa
388.602
Jurs Tasa
352.387
Jurs Tpsa
36.2154
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.2111
Shadow Xz
40.2405
Shadow Yz
29.0699
Shadow Nu
1.97072
Tcm Name2
Aquilaria agallocha
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/dihydrokaranone.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
1.76894
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
11.63
Kappa 2 Am
3.8684
Kappa 3 Am
1.80154
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
0
Es Sum Dds N
0
Es Sum Ds Ch
1.932
Es Sum Dss C
3.918
Es Sum S Ch3
8.8
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-377.009
Jurs Dpsa 3
26.8734
Jurs Fnsa 1
0.98508
Jurs Fnsa 2
-0.80967
Jurs Fnsa 3
-0.06646
Jurs Fpsa 1
0.01491
Jurs Fpsa 2
0.0027
Jurs Fpsa 3
0.0027
Jurs Pnsa 1
382.805
Jurs Pnsa 2
-314.639
Jurs Pnsa 3
-25.8226
Jurs Ppsa 1
5.79662
Jurs Ppsa 3
1.05073
Jurs Wnsa 1
148.759
Jurs Wnsa 2
-122.27
Jurs Wnsa 3
-10.0347
Jurs Wpsa 1
2.25258
Jurs Wpsa 3
0.40831
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
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
4.64
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.703
Es Sum Sss Nh
0
Es Sum Ssss C
0.248
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
4.313
Admet Ext Ppb
0.144747
Drug Likeness
0.561
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
1
Es Count Dss C
4
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
1
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.10963
Shadow Xyfrac
0.70491
Shadow Xzfrac
0.64963
Shadow Yzfrac
0.64913
Strain Energy
2.45
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
218.167
Molecular Sasa
415.689
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0487
Shadow Ylength
7.9877
Shadow Zlength
5.60641
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
C[C@@H]1CCCC2=CC(=O)C(=C(C)C)C[C@@]12C
Molecular Savol
356.185
Molecule Weight
218.37
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.95751
Admet Solubility
-5.414
Canonical Smiles
CC1CCCC2=CC(=O)C(=C(C)C)CC12C
Minimized Energy
4.43
Molecular Weight
218.170
Molecular Volume
204.77
Molecular Weight
218.335
Molecule Formula
C15H22O
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
11548.0
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
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.83
Admet Ext Hepatotoxic
-4.43835
Admet Unknown Alog P98
0
Molecular Surface Area
259.67
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
0.104
Admet Ext Ppb Applicability#Md
8.0445
Fda Maximum Daily Dose (Fdamdd)
0.379
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.0369
Admet Ext Ppb Applicability#Mdpvalue
0.999983
Molecular Fractional Polar Surface Area
0.065
Admet Ext Hepatotoxic Applicability#Md
7.9709
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.110788
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.893667
Quantitative Estimate Of Drug Likeness（Qed）
0.561