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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36230
- Core Entity Id
- 43463
- Source Entity Count
- 1
- Preferred Name
- Valeranone
- Name En
- Pubchem Id
- 171455
- Smiles Canonical
- CC(C)C1CCC2(CCCC(=O)C2(C1)C)C
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3720
- Inchikey
- HDVXJTYHXDVWQO-NWANDNLSSA-N
- Inchi
- InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m0/s1
- Isomeric Smiles
- CC(C)[C@H]1CC[C@]2(CCCC(=O)[C@]2(C1)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2081
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6490
- Polar Surface Area
- 17.0700
- Molecular Volume
- 217.4600
- Alogp
- 4.1520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Valeranone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Valeranone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Valeranone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Valeranone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
valeranone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4AR,7S,8AS)-7-ISOPROPYL-4A,8A-DIMETHYL-HEXAHYDRO-2H-NAPHTHALEN-1-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aalpha,7beta,8aalpha)-Octahydro-4a,8a-dimethyl-7-(1-methylethyl)-1(2H)-naphthalenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aalpha,7beta,8aalpha)-Octahydro-4a,8a-dimethyl-7-(1-methylethyl)-1(2H)-naphthalenone
Role
alias
Source
TCMBank
Preferred
No
Name
(4aalpha,7beta,8aalpha)-Octahydro-4a,8a-dimethyl-7-(1-methylethyl)-1(2H)-naphthalenone
Role
alias
Source
HERB_v2
Preferred
No
Name
1(2H)-Naphthalenone, octahydro-4a,8a-dimethyl-7-(1-methylethyl)-, (4aR,7S,8aS)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(2H)-Naphthalenone, octahydro-4a,8a-dimethyl-7-(1-methylethyl)-, (4aR,7S,8aS)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
1803-39-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1803-39-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
1803-39-0
Role
alias
Source
TCMBank
Preferred
No
Name
55528-90-0
Role
alias
Source
HERB_v2
Preferred
No
Name
55528-90-0
Role
alias
Source
TCMBank
Preferred
No
Name
55528-90-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L57JT
Role
alias
Source
TCMBank
Preferred
No
Name
C16813
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80748
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80748
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80748
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101019196
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101019196
Role
alias
Source
itcmdb_public
Preferred
No
Name
HDVXJTYHXDVWQO-NWANDNLSSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-95105
Role
alias
Source
TCMBank
Preferred
No
Name
Valeranone
Role
alias
Source
TCMBank
Preferred
No
Name
Yatamanson
Role
alias
Source
TCMBank
Preferred
No
Name
Yatamanson
Role
alias
Source
HERB_v2
Preferred
No
Name
Yatamanson
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4aR,(+)]-3,4,4a,5,6,7,8,8a-Octahydro-4a,8abeta-dimethyl-7alpha-isopropylnaphthalene-1(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
[4aR,(+)]-3,4,4a,5,6,7,8,8a-Octahydro-4a,8abeta-dimethyl-7alpha-isopropylnaphthalene-1(2H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
jatamansone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甘松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Nardostachys jatamansi
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GAN SONG
Role
TCM_name_en
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.
(4AR,7S,8AS)-7-ISOPROPYL-4A,8A-DIMETHYL-HEXAHYDRO-2H-NAPHTHALEN-1-ONE(4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one(4aalpha,7beta,8aalpha)-Octahydro-4a,8a-dimethyl-7-(1-methylethyl)-1(2H)-naphthalenone1(2H)-Naphthalenone, octahydro-4a,8a-dimethyl-7-(1-methylethyl)-, (4aR,7S,8aS)-rel-1803-39-055528-90-0AC1L57JTC16813CHEBI:80748DTXSID101019196HDVXJTYHXDVWQO-NWANDNLSSA-NLS-95105Yatamanson[4aR,(+)]-3,4,4a,5,6,7,8,8a-Octahydro-4a,8abeta-dimethyl-7alpha-isopropylnaphthalene-1(2H)-onejatamansone甘松Nardostachys jatamansiGAN SONG5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047696
Npass
NPC72506
Tcmid
22297
Sym Map
SMIT18148
Tcm Id
23825037
Pub Chem
171455
Tcmbank
TCMBANKIN020522TCMBANKIN022062
Etcm Ingredient
Valeranonejatamansone
Itcmdb Generated
ITX-INGREDIENT-216E815478ABITX-INGREDIENT-24497B16A84AITX-INGREDIENT-BFD33D67EAA2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45281
Jx
2.24547
Jy
2.26638
Bic
0.82802
Cic
0.54718
Phi
2.9232
Sic
0.8632
Log D
4.152
Sc 0
16
Sc 1
17
Sc 2
27
Type
Other ingredients
Alog P
4.152
Chi 0
11.9747
Chi 1
7.38946
Chi 2
7.51829
In Ch I
InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m0/s1
Mol Wt
222.372
Pmi X
79.5893
Energy
24.59
Sc 3 C
11
Sc 3 P
37
Smiles
CC(C)C1CCC2(CCCC(=O)C2(C1)C)C
Zagreb
88
37 Flag
37
Chi 3 C
2.05997
Chi 3 P
6.52808
Chi V 0
11.3056
Chi V 1
6.92286
Chi V 2
6.91639
C Count
15
Kappa 1
12.4567
Kappa 2
4.03292
Kappa 3
1.86121
Mol Log P
4.208100000000004
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.444
Chi 3 Ch
0
Dipole X
1.72527
Dipole Y
1.50472
Dipole Z
0.10562
Iac Mean
1.0872
In Ch Ikey
HDVXJTYHXDVWQO-NWANDNLSSA-N
Is Chiral
0
Suppress
0
Tcm Name
甘松
Admet Bbb
0.856
Chi V 3 C
1.86766
Chi V 3 P
5.76007
Es Sum D O
12.323
Es Sum T N
0
E Adj Equ
200.808
E Adj Mag
310.764
Hba Count
1
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.89668
Jurs Rncg
0.34639
Jurs Rncs
13.8809
Jurs Rpcg
0.78304
Jurs Rpcs
1.70213
Jurs Rpsa
0.10331
Jurs Sasa
387.87
Jurs Tasa
347.798
Jurs Tpsa
40.0727
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
53.3769
Shadow Xz
46.1036
Shadow Yz
36.0231
Shadow Nu
1.55842
Tcm Name2
Nardostachys jatamansi
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/jatamansone.mol2
Chi V 3 Ch
0
Dipole Mag
2.29171
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
12.1355
Kappa 2 Am
3.85408
Kappa 3 Am
1.76072
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
0
Es Sum Dss C
0.547
Es Sum S Ch3
9.233
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-316.862
Jurs Dpsa 3
29.4237
Jurs Fnsa 1
0.90846
Jurs Fnsa 2
-0.78428
Jurs Fnsa 3
-0.07451
Jurs Fpsa 1
0.09153
Jurs Fpsa 2
0.01622
Jurs Fpsa 3
0.00135
Jurs Pnsa 1
352.366
Jurs Pnsa 2
-304.196
Jurs Pnsa 3
-28.899
Jurs Ppsa 1
35.5044
Jurs Ppsa 3
0.52473
Jurs Wnsa 1
136.672
Jurs Wnsa 2
-117.989
Jurs Wnsa 3
-11.2091
Jurs Wpsa 1
13.7711
Jurs Wpsa 3
0.20352
Num Pi Bonds
0
Tcm Name En
GAN SONG
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
6.947
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.496
Es Sum Sss Nh
0
Es Sum Ssss C
0.283
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
4.152
Admet Ext Ppb
1.91291
Drug Likeness
0.649
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
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
26
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
1.91739
Shadow Xyfrac
0.6976
Shadow Xzfrac
0.6576
Shadow Yzfrac
0.7337
Strain Energy
6.34
Es Count Ss Ch2
6
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
222.198
Molecular Sasa
419.895
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4527
Shadow Ylength
7.3201
Shadow Zlength
6.70722
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(C)[C@H]1CC[C@]2(CCCC(=O)[C@]2(C1)C)C
Molecular Savol
355.706
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.83572
Admet Solubility
-5.226
Canonical Smiles
CC(C)C1CCC2(CCCC(=O)C2(C1)C)C
Herb Alias Names
Yatamanson55528-90-01803-39-0(4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-oneDTXSID101019196(4aalpha,7beta,8aalpha)-Octahydro-4a,8a-dimethyl-7-(1-methylethyl)-1(2H)-naphthalenone1(2H)-Naphthalenone, octahydro-4a,8a-dimethyl-7-(1-methylethyl)-, (4aR,7S,8aS)-rel-[4aR,(+)]-3,4,4a,5,6,7,8,8a-Octahydro-4a,8abeta-dimethyl-7alpha-isopropylnaphthalene-1(2H)-oneCHEBI:80748
Minimized Energy
18.25
Molecular Weight
222.200
Molecular Volume
217.46
Molecular Weight
222.37 g/mol
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
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
-4.563
Admet Ext Hepatotoxic
-4.87737
Admet Unknown Alog P98
0
Molecular Surface Area
270.77
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
0.103
Admet Ext Ppb Applicability#Md
6.92977
Fda Maximum Daily Dose (Fdamdd)
0.037
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.78785
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.063
Admet Ext Hepatotoxic Applicability#Md
9.23027
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.157478
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.34506
Quantitative Estimate Of Drug Likeness（Qed）
0.649