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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4608
- Core Entity Id
- 8312
- Source Entity Count
- 1
- Preferred Name
- 3-methoxy-7-hydroxycadalenal
- Name En
- Pubchem Id
- 5319445
- Smiles Canonical
- CC1=CC(=C(C2=CC(=C(C=C12)O)C=O)C(C)C)OC
- Molecular Formula
- C16H18O3
- Molecular Weight
- 258.3170
- Inchikey
- IWGZAWSWEWHCAQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H18O3/c1-9(2)16-13-6-11(8-17)14(18)7-12(13)10(3)5-15(16)19-4/h5-9,18H,1-4H3
- Isomeric Smiles
- CC1=CC(=C(C2=C1C=C(C(=C2)C=O)O)C(C)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.7983
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8520
- Polar Surface Area
- 46.5300
- Molecular Volume
- 222.9400
- Alogp
- 3.9190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methoxy-7-Hydroxycadalenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methoxy-7-hydroxycadalenal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methoxy-7-hydroxycadalenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methoxy-7-hydroxycadalenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methoxy-7-hydroxycadalenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-hydroxy-7-methoxy-5-methyl-8-propan-2-ylnaphthalene-2-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSY3M
Role
alias
Source
TCMBank
Preferred
No
Name
榔榆皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LANG YU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese EIm Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-hydroxy-7-methoxy-5-methyl-8-propan-2-ylnaphthalene-2-carbaldehydeAC1NSY3M榔榆皮LANG YU PIChinese EIm Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008814
Npass
NPC157690
Tcmid
13944
Sym Map
SMIT16508
Pub Chem
5319445
Tcmbank
TCMBANKIN027092TCMBANKIN056521
Etcm Ingredient
3-Methoxy-7-hydroxycadalenal
Itcmdb Generated
ITX-INGREDIENT-2406CEB6F924ITX-INGREDIENT-C98F134D2EF0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82687
Jx
2.88921
Jy
2.96525
Bic
0.80942
Cic
0.42105
Phi
3.69134
Sic
0.90088
Log D
3.918
Sc 0
19
Sc 1
20
Sc 2
29
Type
Other ingredients
Alog P
3.919
Chi 0
14.1543
Chi 1
8.9896
Chi 2
8.1474
In Ch I
InChI=1S/C16H18O3/c1-9(2)16-13-6-11(8-17)14(18)7-12(13)10(3)5-15(16)19-4/h5-9,18H,1-4H3
Mol Wt
258.317
Pmi X
118.151
Energy
42.14
Sc 3 C
8
Sc 3 P
40
Smiles
CC1=CC(=C(C2=CC(=C(C=C12)O)C=O)C(C)C)OC
Zagreb
98
Chi 3 C
1.52134
Chi 3 P
6.83625
Chi V 0
11.6505
Chi V 1
6.28578
Chi V 2
5.03856
Kappa 1
15.39
Kappa 2
6.18549
Kappa 3
2.88
Mol Log P
3.798320000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.488
Chi 3 Ch
0
Dipole X
-0.6584
Dipole Y
1.1151
Dipole Z
0.17403
Iac Mean
1.3226
In Ch Ikey
IWGZAWSWEWHCAQ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
榔榆皮
Admet Bbb
0.313
Chi V 3 C
0.85632
Chi V 3 P
3.41913
Es Sum D O
11
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
2
Hbd Count
1
Iac Total
48.9362
Jurs Rasa
0.8015
Jurs Rncg
0.26777
Jurs Rncs
10.3861
Jurs Rpcg
0.37988
Jurs Rpcs
12.9372
Jurs Rpsa
0.19849
Jurs Sasa
437.243
Jurs Tasa
350.455
Jurs Tpsa
86.7884
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
77.6155
Shadow Xz
37.6759
Shadow Yz
30.8302
Shadow Nu
3.17936
Tcm Name2
LANG YU PI
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/5403.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.3066
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
9.826
Es Sum Ss O
5.448
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7154
Kappa 2 Am
5.11362
Kappa 3 Am
2.26889
Num Hdonors
1
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
1
Es Count T N
0
Es Sum Aa Ch
5.36
Es Sum Aa Nh
0
Es Sum Aaa C
1.916
Es Sum Aas C
3.227
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.674
Es Sum Dss C
0
Es Sum S Ch3
7.78
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-206.827
Jurs Dpsa 3
47.8049
Jurs Fnsa 1
0.73651
Jurs Fnsa 2
-0.9906
Jurs Fnsa 3
-0.08843
Jurs Fpsa 1
0.26348
Jurs Fpsa 2
0.10556
Jurs Fpsa 3
0.02091
Jurs Pnsa 1
322.035
Jurs Pnsa 2
-433.131
Jurs Pnsa 3
-38.6615
Jurs Ppsa 1
115.208
Jurs Ppsa 3
9.14335
Jurs Wnsa 1
140.807
Jurs Wnsa 2
-189.384
Jurs Wnsa 3
-16.9045
Jurs Wpsa 1
50.3739
Jurs Wpsa 3
3.99786
Num Pi Bonds
0
Tcm Name En
Chinese EIm Bark
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.265
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.919
Admet Ext Ppb
3.01696
Drug Likeness
0.852
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
11
Organic Count
19
Rad Of Gyration
2.37704
Shadow Xyfrac
0.59768
Shadow Xzfrac
0.76666
Shadow Yzfrac
0.7548
Strain Energy
43.77
Es Count Ss Ch2
0
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
258.126
Molecular Sasa
455.587
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4997
Shadow Ylength
10.3892
Shadow Zlength
3.93149
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=C(C2=C1C=C(C(=C2)C=O)O)C(C)C)OC
Molecular Savol
400.166
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.937132
Admet Solubility
-4.662
Canonical Smiles
CC1=CC(=C(C2=C1C=C(C(=C2)C=O)O)C(C)C)OC
Minimized Energy
-1.63
Molecular Weight
258.130
Molecular Volume
222.94
Molecular Weight
258.312
Num Macro Chains
0
Molecular Formula
C16H18O3
Molecular Formula
C16H18O3
Molecular Formula
C16H18O3
Num Rotatable Bonds
3
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.572
Admet Ext Hepatotoxic
-1.00364
Admet Unknown Alog P98
0
Molecular Surface Area
285.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.186
Admet Ext Ppb Applicability#Md
11.8972
Fda Maximum Daily Dose (Fdamdd)
0.948
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0014
Admet Ext Ppb Applicability#Mdpvalue
0.118276
Molecular Fractional Polar Surface Area
0.162
Admet Ext Hepatotoxic Applicability#Md
9.97028
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000026
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.095945
Quantitative Estimate Of Drug Likeness（Qed）
0.852