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Herb: 3Ingredient: 1Target: 8Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23034
- Core Entity Id
- 28791
- Source Entity Count
- 1
- Preferred Name
- Isotadeonal
- Name En
- Pubchem Id
- 11413654
- Smiles Canonical
- CC1(C)CCC[C@@]2(C)[C@H](C=O)C(C=O)=CC[C@H]12
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- AZJUJOFIHHNCSV-RGPPAHDHSA-N
- Inchi
- InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12?,13-,15+/m0/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@H]1CC=C(C2C=O)C=O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1631
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6880
- Polar Surface Area
- 34.1400
- Molecular Volume
- 214.0300
- Alogp
- 2.8190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isotadeonal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isotadeonal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isotadeonal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isotadeonal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isotadeonal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isotadeonal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
水蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red-knees
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Isopolygodial
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Isopolygodial
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1S,4aS,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1S,4aS,8aS)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1S,4aS,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1S,4aS,8aS)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1S-(1alpha,4aalpha,8abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1S-(1alpha,4aalpha,8abeta))-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1S-(1alpha,4aalpha,8abeta))-
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1S-(1alpha,4aalpha,8abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Naphthalenedicarboxaldehyde, 1beta,4,4alpha,5,6,7,8,8a-octahydro-5,5,8abeta-trimethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,2-Naphthalenedicarboxaldehyde, 1beta,4,4alpha,5,6,7,8,8a-octahydro-5,5,8abeta-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Naphthalenedicarboxaldehyde, 1beta,4,4alpha,5,6,7,8,8a-octahydro-5,5,8abeta-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Naphthalenedicarboxaldehyde, 1beta,4,4alpha,5,6,7,8,8a-octahydro-5,5,8abeta-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5956-39-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
5956-39-8
Role
alias
Source
TCMBank
Preferred
No
Name
5956-39-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5956-39-8
Role
alias
Source
HERB_v2
Preferred
No
Name
72581-70-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
72581-70-5
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1713
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1713
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 1713
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 1713
Role
alias
Source
TCMBank
Preferred
No
Name
Epipolygodial
Role
alias
Source
TCMBank
Preferred
No
Name
Epipolygodial
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isotadeonal
Role
alias
Source
TCMBank
Preferred
No
Name
Isotadeonal
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ccris 1712
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
CCRIS 1712
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tadeonal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Tadeonal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aR,8aR)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aR,8aR)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(1r,4as,8as)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
33118-34-2
Role
alias
Source
TCMBank
Preferred
No
Name
5FAF7T66M7
Role
alias
Source
HERB_v2
Preferred
No
Name
6754-20-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
A00RAV0W57
Role
alias
Source
HERB_v2
Preferred
No
Name
Drim-7-ene-11,12-dial
Role
alias
Source
itcmdb_public
Preferred
No
Name
Poligodial
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tadeodal
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
水蓼SHUI LIAORed-knees(-)-Isopolygodial(4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1S,4aS,8aS)-1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1S-(1alpha,4aalpha,8abeta))-1,2-Naphthalenedicarboxaldehyde, 1beta,4,4alpha,5,6,7,8,8a-octahydro-5,5,8abeta-trimethyl-5956-39-872581-70-5CCRIS 1713EpipolygodialCcris 1712Tadeonal(-)-Tadeonal(1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde(1S,4aR,8aR)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde(1S,4aR,8aR)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxaldehyde(1r,4as,8as)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde33118-34-25FAF7T66M76754-20-7A00RAV0W57Drim-7-ene-11,12-dialPoligodialTadeodal
Cross References
Trusted external identifiers retained for this final record.
Cas
33118-34-2
Hit
C0320
Herb
HBIN031281HBIN019991HBIN040426HBIN045372
Npass
NPC139746NPC4370
Tcmid
313891762625227
Tcmsp
MOL003415
Sym Map
SMIT19293SMIT05488
Tcm Id
11099111002371123712
Pub Chem
114136547250373687
Tcmbank
TCMBANKIN050121TCMBANKIN016251TCMBANKIN030066TCMBANKIN059657
Etcm Ingredient
IsotadeonalTadeonal
Itcmdb Generated
ITX-INGREDIENT-974990361A1FITX-INGREDIENT-1431990237AAITX-INGREDIENT-BA61CE4907FB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57246
Jx
2.42436
Jy
2.45918
Bic
0.81334
Cic
0.51499
Phi
3.00589
Sic
0.874
Log D
2.819
Sc 0
17
Sc 1
18
Sc 2
28
Type
Other ingredients
Alog P
2.819
Chi 0
12.6818
Chi 1
7.95367
Chi 2
7.66095
In Ch I
InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12?,13-,15+/m0/s1
Mol Wt
234.339
Pmi X
85.6236
Energy
9.72
Sc 3 C
11
Sc 3 P
39
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])=O)C(C([H])=O)=C([H])C2([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
Zagreb
92
Chi 3 C
2.12982
Chi 3 P
6.48236
Chi V 0
11.0317
Chi V 1
6.56039
Chi V 2
6.57197
Kappa 1
13.4321
Kappa 2
4.59183
Kappa 3
2.0618
Mol Log P
3.163100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.106
Chi 3 Ch
0
Dipole X
-0.45214
Dipole Y
-3.18192
Dipole Z
0.08155
Iac Mean
1.21589
In Ch Ikey
AZJUJOFIHHNCSV-RGPPAHDHSA-N
Is Chiral
0
Suppress
0
Tcm Name
水蓼
Admet Bbb
0.17
Chi V 3 C
2.02486
Chi V 3 P
5.20694
Es Sum D O
22.48
Es Sum T N
0
E Adj Equ
215.188
E Adj Mag
325.212
Hba Count
2
Hbd Count
0
Iac Total
47.4198
Jurs Rasa
0.77203
Jurs Rncg
0.27335
Jurs Rncs
11.2469
Jurs Rpcg
0.45362
Jurs Rpcs
10.4085
Jurs Rpsa
0.22796
Jurs Sasa
391.053
Jurs Tasa
301.908
Jurs Tpsa
89.1456
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
59.9781
Shadow Xz
41.6387
Shadow Yz
31.2276
Shadow Nu
1.69747
Tcm Name2
SHUI LIAO
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/4547.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.21491
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
12.5347
Kappa 2 Am
4.0767
Kappa 3 Am
1.77919
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
2
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
0
Es Sum Dds N
0
Es Sum Ds Ch
3.862
Es Sum Dss C
0.705
Es Sum S Ch3
6.807
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-293.96
Jurs Dpsa 3
46.525
Jurs Fnsa 1
0.87585
Jurs Fnsa 2
-0.96974
Jurs Fnsa 3
-0.10353
Jurs Fpsa 1
0.12414
Jurs Fpsa 2
0.03994
Jurs Fpsa 3
0.01544
Jurs Pnsa 1
342.507
Jurs Pnsa 2
-379.216
Jurs Pnsa 3
-40.4843
Jurs Ppsa 1
48.5468
Jurs Ppsa 3
6.04072
Jurs Wnsa 1
133.938
Jurs Wnsa 2
-148.294
Jurs Wnsa 3
-15.8315
Jurs Wpsa 1
18.9844
Jurs Wpsa 3
2.36224
Num Pi Bonds
0
Tcm Name En
Red-knees
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
4.399
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.32
Es Sum Sss Nh
0
Es Sum Ssss C
0.257
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.819
Admet Ext Ppb
0.776748
Drug Likeness
0.688
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
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
1
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
22
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.06006
Shadow Xyfrac
0.78326
Shadow Xzfrac
0.65446
Shadow Yzfrac
0.69224
Strain Energy
3.12
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
234.162
Molecular Sasa
421.565
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3922
Shadow Ylength
7.36849
Shadow Zlength
6.12214
Admet Bbb Level
1
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC=C(C2C=O)C=O)(C)C
Molecular Savol
364.385
Molecule Weight
234.37
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.178581
Admet Solubility
-4.028
Canonical Smiles
CC1(CCCC2(C1CC=C(C2C=O)C=O)C)C
Herb Alias Names
5956-39-8(4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehydeCCRIS 17131,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1S,4aS,8aS)-1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1S-(1alpha,4aalpha,8abeta))-1,2-Naphthalenedicarboxaldehyde, 1beta,4,4alpha,5,6,7,8,8a-octahydro-5,5,8abeta-trimethyl-
Minimized Energy
6.6
Molecular Weight
234.160
Molecular Volume
214.03
Molecular Weight
234.334
Num Macro Chains
0
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.336
Admet Ext Hepatotoxic
-6.97258
Admet Unknown Alog P98
0
Molecular Surface Area
274.69
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
0.166
Admet Ext Ppb Applicability#Md
9.05092
Fda Maximum Daily Dose (Fdamdd)
0.939
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.78919
Admet Ext Ppb Applicability#Mdpvalue
0.995938
Molecular Fractional Polar Surface Area
0.124
Admet Ext Hepatotoxic Applicability#Md
8.46289
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.157193
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.721456
Quantitative Estimate Of Drug Likeness（Qed）
0.688