ITCMDBv1
IngredientID 7327

6,6-dimethyl-bicyclo[3.1.1]hept-2-ene-2-carboxaldehyd

C10H14O

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Herb: 12Ingredient: 1Target: 2Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7327
Core Entity Id
11326
Source Entity Count
1
Preferred Name
6,6-dimethyl-bicyclo[3.1.1]hept-2-ene-2-carboxaldehyd
Name En
Pubchem Id
1201528
Smiles Canonical
CC1(C2CC=C(C1C2)C=O)C
Molecular Formula
C10H14O
Molecular Weight
150.2210
Inchikey
FUTUGYFHDBDTQC-HTQZYQBOSA-N
Inchi
InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1
Isomeric Smiles
CC1(C[C@H]2C[C@@H]1C(=C)C2=O)C
Cas Id
564-94-3
Ob Score
40.6440
Mol Logp
2.1777
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.4840
Polar Surface Area
17.0700
Molecular Volume
139.6000
Alogp
2.0380

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(1R,5S)-7,7-Dimethyl-4-Bicyclo[3.1.1]Hept-3-Enecarboxaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6,6-Dimethyl-Bicyclo[3.1.1]Hept-2-Ene-2-Carboxaldehyd
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,5S)-7,7-Dimethyl-4-Bicyclo[3.1.1]Hept-3-Enecarboxaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,5S)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enecarboxaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,5S)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enecarboxaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r,5s)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enecarboxaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,5s)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enecarboxaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6,6-Dimethyl-Bicyclo[3.1.1]Hept-2-Ene-2-Carboxaldehyd
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6,6-dimethyl-Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyd
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,6-dimethyl-Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyd
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6,6-dimethyl-bicyclo[3.1.1]hept-2-ene-2-carboxaldehyd
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,6-dimethyl-bicyclo[3.1.1]hept-2-ene-2-carboxaldehyd
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,5S)-7,7-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-(+)-MYRTENAL
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-(+)-MYRTENAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5R)-6,6-DIMETHYLBICYCLO(3.1.1)HEPT-2-ENE-2-CARBOXALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5R)-Myrtenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5R)-Myrtenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
23727-16-4
Role
alias
Source
HERB_v2
Preferred
No
Name
23727-16-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7N44SFN4SS
Role
alias
Source
HERB_v2
Preferred
No
Name
7N44SFN4SS
Role
alias
Source
itcmdb_public
Preferred
No
Name
BB_NC-0154
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo(3.1.1)hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-, (1S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(3.1.1)hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-, (1S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3109300
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3109300
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myrtenal, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Myrtenal, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7N44SFN4SS
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7N44SFN4SS
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00968030
Role
alias
Source
TCMBank
Preferred
No
Name
6,6-Dimethyl-bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,5S)-7,7-Dimethyl-4-Bicyclo[3.1.1]Hept-3-Enecarboxaldehyde(1R,5S)-7,7-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde(1S)-(+)-MYRTENAL(1S,5R)-6,6-DIMETHYLBICYCLO(3.1.1)HEPT-2-ENE-2-CARBOXALDEHYDE(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxaldehyde(1S,5R)-Myrtenal23727-16-47N44SFN4SSBB_NC-0154Bicyclo(3.1.1)hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-, (1S)-CHEMBL3109300Myrtenal, (+)-UNII-7N44SFN4SSZINC009680306,6-Dimethyl-bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
564-94-3
Herb
HBIN003159HBIN012042
Tcmsp
MOL000609MOL013225
Sym Map
SMIT03166SMIT13908
Pub Chem
120152893492359
Tcmbank
TCMBANKIN006392TCMBANKIN012627TCMBANKIN015514
Etcm Ingredient
(1R,5S)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enecarboxaldehyde6,6-dimethyl-Bicyclo[3.1.1]hept-2-ene-2-carboxaldehyd6,6-Dimethyl-bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde
Itcmdb Generated
ITX-INGREDIENT-B53226972E97ITX-INGREDIENT-D0358AC8516BITX-INGREDIENT-0C9B35EE2F7DITX-INGREDIENT-586AD9D3412C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.09579
Jx
2.2781
Jy
2.30194
Bic
0.8131
Cic
0.36363
Phi
1.26397
Sic
0.89488
Log D
2.038
Sc 0
11
Sc 1
12
Sc 2
19
Type
Other ingredients
Alog P
2.038
Chi 0
8.06047
Chi 1
5.15903
Chi 2
5.10616
In Ch I
InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1InChI=1S/C10H14O/c1-6-8-4-7(9(6)11)5-10(8,2)3/h7-8H,1,4-5H2,2-3H3/t7-,8-/m1/s1
Mol Wt
150.221
Pmi X
39.2679
Cas Id
564-94-3
Energy
41.04
Sc 3 C
7
Sc 3 P
27
Smiles
[C@]12([H])C([H])([H])[C@]([H])(C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C2C([H])=O
Zagreb
62
37 Flag
37
Chi 3 C
1.33953
Chi 3 P
4.52564
Chi V 0
7.13186
Chi V 1
4.31207
Chi V 2
4.36425
C Count
10
Kappa 1
7.63888
Kappa 2
2.24376
Kappa 3
0.87791
Mol Log P
2.1777
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
45.514
Chi 3 Ch
0
Dipole X
-0.68584
Dipole Y
1.40466
Dipole Z
-1.03929
Iac Mean
1.18296
In Ch Ikey
FUTUGYFHDBDTQC-HTQZYQBOSA-NKMRMUZKLFIEVAO-RKDXNWHRSA-N
Is Chiral
0
Ob Score
40.64440.6443329240.64433394.0329367994.03293794.033
Suppress
0
Tcm Name
川芎
Admet Bbb
0.202
Chi V 3 C
1.2533
Chi V 3 P
3.64704
Es Sum D O
10.614
Es Sum T N
0
E Adj Equ
119.888
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
29.5741
Jurs Rasa
0.84441
Jurs Rncg
0.46618
Jurs Rncs
22.178
Jurs Rpcg
1
Jurs Rpcs
34.2967
Jurs Rpsa
0.15558
Jurs Sasa
305.764
Jurs Tasa
258.192
Jurs Tpsa
47.5729
Num Atoms
11
Num Bonds
12
Num Rings
3
Shadow Xy
37.9541
Shadow Xz
33.0484
Shadow Yz
29.363
Shadow Nu
1.20217
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/6,6-Dimethyl-bicyclo[3.1.1]hept-2-ene-2-carboxaldehyde.mol2
Chi V 3 Ch
0
Dipole Mag
1.87711
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
7.08041
Kappa 2 Am
1.96369
Kappa 3 Am
0.74077
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
1
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
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
3.165
Es Sum Dss C
1.053
Es Sum S Ch3
4.56
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-237.171
Jurs Dpsa 3
30.4184
Jurs Fnsa 1
0.88783
Jurs Fnsa 2
-0.56795
Jurs Fnsa 3
-0.08317
Jurs Fpsa 1
0.11216
Jurs Fpsa 2
0.01632
Jurs Fpsa 3
0.01632
Jurs Pnsa 1
271.468
Jurs Pnsa 2
-173.658
Jurs Pnsa 3
-25.4276
Jurs Ppsa 1
34.2967
Jurs Ppsa 3
4.99078
Jurs Wnsa 1
83.0052
Jurs Wnsa 2
-53.0985
Jurs Wnsa 3
-7.77487
Jurs Wpsa 1
10.4867
Jurs Wpsa 3
1.526
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
17.3
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
2.37
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.411
Es Sum Sss Nh
0
Es Sum Ssss C
0.407
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.038
Admet Ext Ppb
-1.33617
Drug Likeness
0.4840.523
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
2
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
8
Organic Count
11
Rad Of Gyration
1.40204
Shadow Xyfrac
0.64682
Shadow Xzfrac
0.58911
Shadow Yzfrac
0.60158
Strain Energy
4.92
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
150.104
Molecular Sasa
311.166
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.2122
Shadow Ylength
7.14515
Shadow Zlength
6.83109
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1(C[C@H]2C[C@@H]1C(=C)C2=O)CCC1([C@@H]2CC=C([C@H]1C2)C=O)C
Molecular Savol
269.883
Molecule Weight
150.24
Num Atom Classes
10
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.4428
Admet Solubility
-2.917
Canonical Smiles
CC1(C2CC=C(C1C2)C=O)CCC1(CC2CC1C(=C)C2=O)C
Herb Alias Names
23727-16-47N44SFN4SS(1S,5R)-MyrtenalBicyclo(3.1.1)hept-2-ene-2-carboxaldehyde, 6,6-dimethyl-, (1S)-Myrtenal, (+)-UNII-7N44SFN4SS(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxaldehyde(1S)-(+)-MYRTENAL(1S,5R)-6,6-DIMETHYLBICYCLO(3.1.1)HEPT-2-ENE-2-CARBOXALDEHYDECHEMBL3109300
Minimized Energy
36.12
Molecular Weight
150.100
Molecular Volume
139.6
Molecular Weight
150.22
Num Macro Chains
0
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Num Rotatable Bonds
01
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.239
Admet Ext Hepatotoxic
-7.52842
Admet Unknown Alog P98
0
Molecular Surface Area
169.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
8.83051
Fda Maximum Daily Dose (Fdamdd)
0.9130.938
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8357
Admet Ext Ppb Applicability#Mdpvalue
0.9985
Molecular Fractional Polar Surface Area
0.1
Admet Ext Hepatotoxic Applicability#Md
8.56279
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.029891
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.675804
Quantitative Estimate Of Drug Likeness（Qed）
0.4840.523