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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8426
- Core Entity Id
- 12535
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxycadalenal
- Name En
- Pubchem Id
- 271125
- Smiles Canonical
- CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C=O)O
- Molecular Formula
- C15H16O2
- Molecular Weight
- 228.2910
- Inchikey
- CHHSYJHKOZHOAY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H16O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h4-9,17H,1-3H3
- Isomeric Smiles
- CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7897
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7940
- Polar Surface Area
- 37.2900
- Molecular Volume
- 191.3900
- Alogp
- 3.9360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxycadalenal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxycadalenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxycadalenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxycadalenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18478-73-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
18478-73-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Naphthaldehyde, 3-hydroxy-8-isopropyl-5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Naphthaldehyde, 3-hydroxy-8-isopropyl-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Naphthalenecarboxaldehyde, 3-hydroxy-5-methyl-8-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Naphthalenecarboxaldehyde, 3-hydroxy-5-methyl-8-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-5-methyl-8-(1-methylethyl)-2-naphthalenecarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-5-methyl-8-(1-methylethyl)-2-naphthalenecarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-8-isopropyl-5-methyl-2-naphthaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-8-isopropyl-5-methyl-2-naphthaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-5-methyl-8-(propan-2-yl)naphthalene-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-5-methyl-8-propan-2-ylnaphthalene-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC114548
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC114548
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10325392
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10325392
Role
alias
Source
itcmdb_public
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.
18478-73-42-Naphthaldehyde, 3-hydroxy-8-isopropyl-5-methyl-2-Naphthalenecarboxaldehyde, 3-hydroxy-5-methyl-8-(1-methylethyl)-3-Hydroxy-5-methyl-8-(1-methylethyl)-2-naphthalenecarbaldehyde3-Hydroxy-8-isopropyl-5-methyl-2-naphthaldehyde3-hydroxy-5-methyl-8-(propan-2-yl)naphthalene-2-carbaldehyde3-hydroxy-5-methyl-8-propan-2-ylnaphthalene-2-carbaldehydeNSC114548SCHEMBL10325392榔榆皮LANG YU PIChinese EIm Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013271
Npass
NPC98190
Tcmid
9867
Pub Chem
271125
Tcmbank
TCMBANKIN022616TCMBANKIN051317
Etcm Ingredient
7-Hydroxycadalenal
Itcmdb Generated
ITX-INGREDIENT-06F1BC5733CFITX-INGREDIENT-8ABE9ECD4B6A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
2.85046
Jy
2.89099
Bic
0.75827
Cic
0.58823
Phi
2.987
Sic
0.85608
Log D
3.934
Sc 0
17
Sc 1
18
Sc 2
26
Alog P
3.936
Chi 0
12.577
Chi 1
8.04091
Chi 2
7.40723
In Ch I
InChI=1S/C15H16O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h4-9,17H,1-3H3
Mol Wt
228.291
Pmi X
126.221
Energy
31.48
Sc 3 C
7
Sc 3 P
35
Smiles
CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C=O)O
Zagreb
88
Chi 3 C
1.37965
Chi 3 P
6.19041
Chi V 0
10.3196
Chi V 1
5.75674
Chi V 2
4.70084
Kappa 1
13.4321
Kappa 2
5.32544
Kappa 3
2.55999
Mol Log P
3.789720000000003
Sc 3 Ch
0
Alog P Mr
70.025
Chi 3 Ch
0
Dipole X
-2.8413
Dipole Y
-1.58976
Dipole Z
0.11271
Iac Mean
1.26853
In Ch Ikey
CHHSYJHKOZHOAY-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
榔榆皮
Admet Bbb
0.459
Chi V 3 C
0.80856
Chi V 3 P
3.16454
Es Sum D O
10.877
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
1
Hbd Count
1
Iac Total
41.8616
Jurs Rasa
0.77956
Jurs Rncg
0.3207
Jurs Rncs
14.3637
Jurs Rpcg
0.54448
Jurs Rpcs
15.6494
Jurs Rpsa
0.22043
Jurs Sasa
402.46
Jurs Tasa
313.743
Jurs Tpsa
88.717
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.9456
Shadow Xz
32.0256
Shadow Yz
30.9389
Shadow Nu
2.47778
Tcm Name2
LANG YU PI
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/3998.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.25775
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
9.731
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8049
Kappa 2 Am
4.30152
Kappa 3 Am
1.9611
Num Hdonors
1
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
7.603
Es Sum Aa Nh
0
Es Sum Aaa C
2.068
Es Sum Aas C
2.715
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.695
Es Sum Dss C
0
Es Sum S Ch3
6.251
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-319.858
Jurs Dpsa 3
47.3009
Jurs Fnsa 1
0.89737
Jurs Fnsa 2
-1.00774
Jurs Fnsa 3
-0.10459
Jurs Fpsa 1
0.10262
Jurs Fpsa 2
0.02868
Jurs Fpsa 3
0.01294
Jurs Pnsa 1
361.159
Jurs Pnsa 2
-405.574
Jurs Pnsa 3
-42.0905
Jurs Ppsa 1
41.301
Jurs Ppsa 3
5.21045
Jurs Wnsa 1
145.352
Jurs Wnsa 2
-163.227
Jurs Wnsa 3
-16.9397
Jurs Wpsa 1
16.622
Jurs Wpsa 3
2.09699
Num Pi Bonds
0
Tcm Name En
Chinese EIm Bark
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.39
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.936
Admet Ext Ppb
1.9546
Drug Likeness
0.794
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
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
0
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
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.265
Shadow Xyfrac
0.6415
Shadow Xzfrac
0.72469
Shadow Yzfrac
0.71328
Strain Energy
33.4
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
228.115
Molecular Sasa
419.402
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4641
Shadow Ylength
10.2708
Shadow Zlength
4.22316
Admet Bbb Level
1
Isomeric Smiles
CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C=O)O
Molecular Savol
369.348
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.768341
Admet Solubility
-4.564
Canonical Smiles
CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C=O)O
Herb Alias Names
18478-73-42-Naphthaldehyde, 3-hydroxy-8-isopropyl-5-methyl-3-hydroxy-5-methyl-8-propan-2-ylnaphthalene-2-carbaldehyde3-Hydroxy-8-isopropyl-5-methyl-2-naphthaldehyde2-Naphthalenecarboxaldehyde, 3-hydroxy-5-methyl-8-(1-methylethyl)-3-hydroxy-5-methyl-8-(propan-2-yl)naphthalene-2-carbaldehyde3-Hydroxy-5-methyl-8-(1-methylethyl)-2-naphthalenecarbaldehydeNSC114548SCHEMBL10325392
Minimized Energy
-1.92
Molecular Weight
228.120
Molecular Volume
191.39
Molecular Weight
228.29 g/mol
Num Macro Chains
0
Molecular Formula
C15H16O2
Molecular Formula
C15H16O2
Molecular Formula
C15H16O2
Num Rotatable Bonds
2
Num Aromatic Bonds
11
Num Aromatic Rings
2
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
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.539
Admet Ext Hepatotoxic
-2.07429
Admet Unknown Alog P98
0
Molecular Surface Area
250.19
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.188
Admet Ext Ppb Applicability#Md
12.0653
Fda Maximum Daily Dose (Fdamdd)
0.949
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3094
Admet Ext Ppb Applicability#Mdpvalue
0.081657
Molecular Fractional Polar Surface Area
0.149
Admet Ext Hepatotoxic Applicability#Md
10.1246
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.068259
Quantitative Estimate Of Drug Likeness（Qed）
0.794