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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9554
- Core Entity Id
- 13788
- Source Entity Count
- 1
- Preferred Name
- Acolamone
- Name En
- Pubchem Id
- 71587142
- Smiles Canonical
- CC(C)C1CCC2(CCCC(=C)C2C1=O)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- TYQALBNCJWAILN-GZBFAFLISA-N
- Inchi
- InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13+,15+/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9841
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6110
- Polar Surface Area
- 17.0700
- Molecular Volume
- 207.5100
- Alogp
- 4.0010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acolamone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acolamone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acolamone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acolamone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1(2H)-Naphthalenone, octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-, (2S,4aR,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1(2H)-Naphthalenone, octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-, (2S,4aR,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(2H)-Naphthalenone, octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-, (2S-(2alpha,4aalpha,8abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(2H)-Naphthalenone, octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-, (2S-(2alpha,4aalpha,8abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
39012-14-1
Role
alias
Source
HERB_v2
Preferred
No
Name
39012-14-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4(15)-Eudesmen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4(15)-Eudesmen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4(15)-Selinen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4(15)-Selinen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:195974
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:195974
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50192287
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50192287
Role
alias
Source
itcmdb_public
Preferred
No
Name
NKD3ZNY0IP
Role
alias
Source
HERB_v2
Preferred
No
Name
NKD3ZNY0IP
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-NKD3ZNY0IP
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-NKD3ZNY0IP
Role
alias
Source
itcmdb_public
Preferred
No
Name
白菖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI CHANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Drug Sweetflag
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1(2H)-Naphthalenone, octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-, (2S,4aR,8aS)-1(2H)-Naphthalenone, octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-, (2S-(2alpha,4aalpha,8abeta))-39012-14-14(15)-Eudesmen-6-one4(15)-Selinen-6-oneCHEBI:195974DTXSID50192287NKD3ZNY0IPUNII-NKD3ZNY0IP白菖BAI CHANGDrug Sweetflag
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014563
Tcmid
550
Pub Chem
71587142
Tcmbank
TCMBANKIN018654TCMBANKIN050649
Etcm Ingredient
Acolamone
Itcmdb Generated
ITX-INGREDIENT-F89C809A5471ITX-INGREDIENT-E110B10DC844
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45281
Jx
2.25497
Jy
2.2789
Bic
0.81282
Cic
0.54718
Phi
2.98061
Sic
0.8632
Log D
4.001
Sc 0
16
Sc 1
17
Sc 2
26
Alog P
4.001
Chi 0
11.9223
Chi 1
7.45501
Chi 2
7.35498
In Ch I
InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13+,15+/m0/s1
Mol Wt
220.356
Pmi X
67.1305
Energy
6.83
Sc 3 C
9
Sc 3 P
35
Smiles
CC(C)C1CCC2(CCCC(=C)C2C1=O)C
Zagreb
86
Chi 3 C
1.79637
Chi 3 P
5.97203
Chi V 0
10.8829
Chi V 1
6.66932
Chi V 2
6.39039
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.07999
Mol Log P
3.984100000000003
Sc 3 Ch
0
Alog P Mr
67.295
Chi 3 Ch
0
Dipole X
-0.445
Dipole Y
-0.22973
Dipole Z
-0.66464
Iac Mean
1.10586
In Ch Ikey
TYQALBNCJWAILN-GZBFAFLISA-N
Is Chiral
0
Tcm Name
白菖
Admet Bbb
0.809
Chi V 3 C
1.53831
Chi V 3 P
4.83211
Es Sum D O
12.555
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
44.2347
Jurs Rasa
0.94742
Jurs Rncg
0.32489
Jurs Rncs
6.54451
Jurs Rpcg
0.68943
Jurs Rpcs
1.49864
Jurs Rpsa
0.05257
Jurs Sasa
383.157
Jurs Tasa
363.014
Jurs Tpsa
20.1435
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
60.9742
Shadow Xz
41.0535
Shadow Yz
30.3375
Shadow Nu
2.02548
Tcm Name2
BAI CHANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/153.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.83218
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
11.8827
Kappa 2 Am
4.01339
Kappa 3 Am
1.88477
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
4.167
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.706
Es Sum S Ch3
6.656
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-347.895
Jurs Dpsa 3
27.153
Jurs Fnsa 1
0.95398
Jurs Fnsa 2
-0.87694
Jurs Fnsa 3
-0.06873
Jurs Fpsa 1
0.04601
Jurs Fpsa 2
0.00956
Jurs Fpsa 3
0.00214
Jurs Pnsa 1
365.526
Jurs Pnsa 2
-336.004
Jurs Pnsa 3
-26.3309
Jurs Ppsa 1
17.6314
Jurs Ppsa 3
0.82209
Jurs Wnsa 1
140.054
Jurs Wnsa 2
-128.742
Jurs Wnsa 3
-10.0889
Jurs Wpsa 1
6.7556
Jurs Wpsa 3
0.31499
Num Pi Bonds
0
Tcm Name En
Drug Sweetflag
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
5.817
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.946
Es Sum Sss Nh
0
Es Sum Ssss C
0.233
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
4.001
Admet Ext Ppb
1.55636
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
0
Es Count Dss C
2
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
24
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.02356
Shadow Xyfrac
0.67247
Shadow Xzfrac
0.66836
Shadow Yzfrac
0.6777
Strain Energy
1.72
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
220.183
Molecular Sasa
416.869
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.154
Shadow Ylength
8.12903
Shadow Zlength
5.50685
Admet Bbb Level
0
Isomeric Smiles
CC(C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1=O)C
Molecular Savol
355.494
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.27165
Admet Solubility
-5.048
Canonical Smiles
CC(C)C1CCC2(CCCC(=C)C2C1=O)C
Herb Alias Names
NKD3ZNY0IPUNII-NKD3ZNY0IP39012-14-11(2H)-Naphthalenone, octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-, (2S,4aR,8aS)-1(2H)-Naphthalenone, octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-, (2S-(2alpha,4aalpha,8abeta))-4(15)-Selinen-6-one4(15)-Eudesmen-6-oneDTXSID50192287CHEBI:195974
Minimized Energy
5.11
Molecular Weight
220.180
Molecular Volume
207.51
Molecular Weight
220.35 g/mol
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
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
-4.035
Admet Ext Hepatotoxic
-7.0433
Admet Unknown Alog P98
0
Molecular Surface Area
259.77
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
0.104
Admet Ext Ppb Applicability#Md
7.15492
Fda Maximum Daily Dose (Fdamdd)
0.055
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.73629
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.065
Admet Ext Hepatotoxic Applicability#Md
10.4372
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.168747
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.03171
Quantitative Estimate Of Drug Likeness（Qed）
0.649