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Herb: 2Ingredient: 1Target: 13Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10094
- Core Entity Id
- 14386
- Source Entity Count
- 1
- Preferred Name
- Alkannan
- Name En
- Pubchem Id
- 5317321
- Smiles Canonical
- CC(C)CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
- Molecular Formula
- C16H18O4
- Molecular Weight
- 274.3160
- Inchikey
- CZCUIGLMMGPMLC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H18O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h6-9,17-18H,3-5H2,1-2H3
- Isomeric Smiles
- CC(C)CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
- Cas Id
- 517-90-8
- Ob Score
- 74.8770
- Mol Logp
- 3.2295
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8270
- Polar Surface Area
- 74.5900
- Molecular Volume
- 219.1700
- Alogp
- 3.7960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alkannan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alkannan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alkannan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alkannan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alkannan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-2-isohexyl-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-2-isohexylnaphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
517-90-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
517-90-8
Role
alias
Source
TCMBank
Preferred
No
Name
517-90-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSVEV
Role
alias
Source
TCMBank
Preferred
No
Name
ACM517908
Role
alias
Source
TCMBank
Preferred
No
Name
Alkanna
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alkanna
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90199654
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90199654
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90199654
Role
alias
Source
itcmdb_public
Preferred
No
Name
FZS19WML2L
Role
alias
Source
TCMBank
Preferred
No
Name
Q27278359
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27278359
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12810826
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12810826
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12810826
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-FZS19WML2L
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC13335177
Role
alias
Source
TCMBank
Preferred
No
Name
alkannan
Role
alias
Source
TCMBank
Preferred
No
Name
紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redroot Gromwell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione5,8-dihydroxy-2-isohexyl-1,4-naphthoquinone5,8-dihydroxy-2-isohexylnaphthalene-1,4-dione517-90-8AC1NSVEVACM517908AlkannaDTXSID90199654FZS19WML2LQ27278359SCHEMBL12810826UNII-FZS19WML2LZINC13335177紫草ZI CAORedroot Gromwell
Cross References
Trusted external identifiers retained for this final record.
Cas
517-90-8
Herb
HBIN015178
Npass
NPC173806
Tcmid
908
Tcmsp
MOL007723
Sym Map
SMIT09102SMIT14235
Pub Chem
5317321
Tcmbank
TCMBANKIN017576TCMBANKIN053402
Etcm Ingredient
Alkannan
Itcmdb Generated
ITX-INGREDIENT-72583E96CD8AITX-INGREDIENT-1B4BA3E570C4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72192
Jx
2.25606
Jy
2.32698
Bic
0.78275
Cic
0.59999
Phi
4.16005
Sic
0.86117
Log D
3.796
Sc 0
20
Sc 1
21
Sc 2
30
Alog P
3.796
Chi 0
14.8614
Chi 1
9.41359
Chi 2
8.84355
In Ch I
InChI=1S/C16H18O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h6-9,17-18H,3-5H2,1-2H3
Mol Wt
274.316
Pmi X
108.568
Cas Id
517-90-8
Energy
14.06
Sc 3 C
8
Sc 3 P
39
Smiles
CC(C)CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Zagreb
102
Chi 3 C
1.69669
Chi 3 P
6.8746
Chi V 0
11.6416
Chi V 1
6.75999
Chi V 2
5.50284
Kappa 1
16.3719
Kappa 2
6.84
Kappa 3
3.6213
Mol Log P
3.229500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.956
Chi 3 Ch
0
Dipole X
2.30628
Dipole Y
1.90143
Dipole Z
-0.01619
Iac Mean
1.37796
In Ch Ikey
CZCUIGLMMGPMLC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
74.87774.8772696974.87727
Suppress
1
Tcm Name
紫草
Admet Bbb
-0.187
Chi V 3 C
0.87436
Chi V 3 P
3.45938
Es Sum D O
24.331
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
52.3626
Jurs Rasa
0.68486
Jurs Rncg
0.21716
Jurs Rncs
8.656
Jurs Rpcg
0.28098
Jurs Rpcs
2.1717
Jurs Rpsa
0.31513
Jurs Sasa
463.754
Jurs Tasa
317.607
Jurs Tpsa
146.147
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
79.7673
Shadow Xz
46.1218
Shadow Yz
25.9128
Shadow Nu
3.35903
Tcm Name2
ZI CAO
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/289.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.98909
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
19.479
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6254
Kappa 2 Am
5.6888
Kappa 3 Am
2.89043
Num Hdonors
2
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
2
Es Count T N
0
Es Sum Aa Ch
2.451
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.696
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.281
Es Sum Dss C
-0.381
Es Sum S Ch3
4.197
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-368.593
Jurs Dpsa 3
65.0861
Jurs Fnsa 1
0.8974
Jurs Fnsa 2
-1.48812
Jurs Fnsa 3
-0.12975
Jurs Fpsa 1
0.10259
Jurs Fpsa 2
0.07015
Jurs Fpsa 3
0.01059
Jurs Pnsa 1
416.174
Jurs Pnsa 2
-690.121
Jurs Pnsa 3
-60.1708
Jurs Ppsa 1
47.5807
Jurs Ppsa 3
4.9153
Jurs Wnsa 1
193.002
Jurs Wnsa 2
-320.047
Jurs Wnsa 3
-27.9045
Jurs Wpsa 1
22.0657
Jurs Wpsa 3
2.27949
Num Pi Bonds
0
Tcm Name En
Redroot Gromwell
Admet Psa 2 D
76.232
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.298
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.536
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.796
Admet Ext Ppb
-0.418349
Drug Likeness
0.827
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
11
Organic Count
20
Rad Of Gyration
3.17934
Shadow Xyfrac
0.62121
Shadow Xzfrac
0.70724
Shadow Yzfrac
0.67786
Strain Energy
17.02
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
274.121
Molecular Sasa
467.544
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8005
Shadow Ylength
8.6758
Shadow Zlength
4.40615
Admet Bbb Level
2
Isomeric Smiles
CC(C)CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Molecular Savol
410.564
Molecule Weight
274.34
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.3532
Admet Solubility
-3.889
Canonical Smiles
CC(C)CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Herb Alias Names
517-90-85,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dioneAlkannaSCHEMBL12810826DTXSID90199654Q27278359
Minimized Energy
-2.96
Molecular Weight
274.120
Molecular Volume
219.17
Molecular Weight
274.31
Molecule Formula
C16H18O4
Num Macro Chains
0
Molecular Formula
C16H18O4
Molecular Formula
C16H18O4
Molecular Formula
C16H18O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
9102.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.246
Admet Ext Hepatotoxic
-4.13048
Admet Unknown Alog P98
0
Molecular Surface Area
285.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.302
Admet Ext Ppb Applicability#Md
9.88286
Fda Maximum Daily Dose (Fdamdd)
0.450
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.895
Admet Ext Ppb Applicability#Mdpvalue
0.929215
Molecular Fractional Polar Surface Area
0.261
Admet Ext Hepatotoxic Applicability#Md
11.7567
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00039
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000426
Quantitative Estimate Of Drug Likeness（Qed）
0.509