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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16746
- Core Entity Id
- 21783
- Source Entity Count
- 1
- Preferred Name
- Deoxylapachol
- Name En
- Pubchem Id
- 97448
- Smiles Canonical
- CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C
- Molecular Formula
- C15H14O2
- Molecular Weight
- 226.2750
- Inchikey
- OSDFYZPKJKRCRR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C
- Cas Id
- 3568-90-9
- Ob Score
- 24.3760
- Mol Logp
- 3.3483
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7250
- Polar Surface Area
- 34.1400
- Molecular Volume
- 182.1300
- Alogp
- 3.5740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deoxylapachol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deoxylapachol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxylapachol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deoxylapachol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deoxylapachol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4-Naphthalenedione, 2-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthalenedione, 2-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Naphthalenedione, 2-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3-methylbut-2-enyl)-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3-methylbut-2-enyl)naphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3-methylbut-2-enyl)naphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3-methylbut-2-enyl)naphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Deoxylapachol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Deoxylapachol
Role
alias
Source
HERB_v2
Preferred
No
Name
3568-90-9
Role
alias
Source
TCMBank
Preferred
No
Name
3568-90-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3568-90-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10325
Role
alias
Source
TCMBank
Preferred
No
Name
DESOXYLAPACHOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
DESOXYLAPACHOL
Role
alias
Source
HERB_v2
Preferred
No
Name
M5RT9GV702
Role
alias
Source
HERB_v2
Preferred
No
Name
M5RT9GV702
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 123507
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-123507
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC123507
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-M5RT9GV702
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M5RT9GV702
Role
alias
Source
itcmdb_public
Preferred
No
Name
deoxylapachol
Role
alias
Source
TCMBank
Preferred
No
Name
梓白皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI BAI PI; YOU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ovate Catalpa Bast; Common Teak
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
柚木
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Naphthalenedione, 2-(3-methyl-2-butenyl)-2-(3-methylbut-2-enyl)-1,4-naphthoquinone2-(3-methylbut-2-enyl)naphthalene-1,4-dione2-Deoxylapachol3568-90-9C10325DESOXYLAPACHOLM5RT9GV702NSC 123507NSC-123507NSC123507UNII-M5RT9GV702梓白皮ZI BAI PI; YOU MUOvate Catalpa Bast; Common Teak柚木
Cross References
Trusted external identifiers retained for this final record.
Cas
3568-90-9
Herb
HBIN023371
Npass
NPC157778
Tcmid
5187
Tcmsp
MOL008532
Sym Map
SMIT09805
Pub Chem
97448
Tcmbank
TCMBANKIN019633TCMBANKIN052279
Etcm Ingredient
Deoxylapachol
Itcmdb Generated
ITX-INGREDIENT-97B8C38F5F44ITX-INGREDIENT-1D3154440103
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
2.34974
Jy
2.39513
Bic
0.75351
Cic
0.58823
Phi
3.04846
Sic
0.85608
Log D
3.574
Sc 0
17
Sc 1
18
Sc 2
25
Type
Other ingredients
Alog P
3.574
Chi 0
12.4138
Chi 1
8.09222
Chi 2
7.41554
In Ch I
InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3
Mol Wt
226.275
Pmi X
72.9144
Cas Id
3568-90-9
Energy
13.78
Sc 3 C
6
Sc 3 P
32
Smiles
CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C
Zagreb
86
Chi 3 C
1.27523
Chi 3 P
5.81401
Chi V 0
9.9877
Chi V 1
5.61342
Chi V 2
4.39413
Kappa 1
13.4321
Kappa 2
5.76
Kappa 3
3.0625
Mol Log P
3.348300000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.817
Chi 3 Ch
0
Dipole X
2.41633
Dipole Y
1.13264
Dipole Z
-0.00005
Iac Mean
1.27979
In Ch Ikey
OSDFYZPKJKRCRR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.37624.37642424.37642426
Suppress
0
Tcm Name
梓白皮
Admet Bbb
0.403
Chi V 3 C
0.64503
Chi V 3 P
2.76434
Es Sum D O
23.961
Es Sum T N
0
E Adj Equ
201.058
E Adj Mag
282.193
Hba Count
2
Hbd Count
0
Iac Total
39.6737
Jurs Rasa
0.8268
Jurs Rncg
0.27194
Jurs Rncs
11.7136
Jurs Rpcg
0.42131
Jurs Rpcs
3.05272
Jurs Rpsa
0.17319
Jurs Sasa
409.55
Jurs Tasa
338.62
Jurs Tpsa
70.9308
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.9913
Shadow Xz
35.6321
Shadow Yz
21.4956
Shadow Nu
3.72891
Tcm Name2
ZI BAI PI; YOU MU
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/2174.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.66861
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
11.5232
Kappa 2 Am
4.49735
Kappa 3 Am
2.25538
Num Hdonors
0
Num Chains
4
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
6.973
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.037
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.425
Es Sum Dss C
1.62
Es Sum S Ch3
3.951
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-349.169
Jurs Dpsa 3
37.6181
Jurs Fnsa 1
0.92628
Jurs Fnsa 2
-0.98511
Jurs Fnsa 3
-0.08427
Jurs Fpsa 1
0.07371
Jurs Fpsa 2
0.03319
Jurs Fpsa 3
0.00758
Jurs Pnsa 1
379.36
Jurs Pnsa 2
-403.452
Jurs Pnsa 3
-34.5127
Jurs Ppsa 1
30.1908
Jurs Ppsa 3
3.10549
Jurs Wnsa 1
155.367
Jurs Wnsa 2
-165.234
Jurs Wnsa 3
-14.1347
Jurs Wpsa 1
12.3646
Jurs Wpsa 3
1.27185
Num Pi Bonds
0
Tcm Name En
Ovate Catalpa Bast; Common Teak
Admet Psa 2 D
34.601
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
0.528
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.574
Admet Ext Ppb
3.60308
Drug Likeness
0.725
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.83838
Shadow Xyfrac
0.67644
Shadow Xzfrac
0.82638
Shadow Yzfrac
0.7859
Strain Energy
14.74
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
226.099
Molecular Sasa
419.189
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.68
Shadow Ylength
8.04341
Shadow Zlength
3.40045
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C
Molecular Savol
370.487
Molecule Weight
226.29
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.89029
Admet Solubility
-4.518
Canonical Smiles
CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C
Herb Alias Names
3568-90-92-(3-methylbut-2-enyl)naphthalene-1,4-dione1,4-Naphthalenedione, 2-(3-methyl-2-butenyl)-2-DeoxylapacholDESOXYLAPACHOLM5RT9GV702NSC 123507NSC-123507UNII-M5RT9GV702
Minimized Energy
-0.96
Molecular Weight
226.100
Molecular Volume
182.13
Molecular Weight
226.27
Num Macro Chains
0
Molecular Formula
C15H14O2
Molecular Formula
C15H14O2
Molecular Formula
C15H14O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
2
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.698
Admet Ext Hepatotoxic
-8.25708
Admet Unknown Alog P98
0
Molecular Surface Area
244.08
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
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.167
Admet Ext Ppb Applicability#Md
9.80344
Fda Maximum Daily Dose (Fdamdd)
0.876
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3324
Admet Ext Ppb Applicability#Mdpvalue
0.942956
Molecular Fractional Polar Surface Area
0.139
Admet Ext Hepatotoxic Applicability#Md
10.5119
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.070388
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.026011
Quantitative Estimate Of Drug Likeness（Qed）
0.603