Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 7Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15554
- Core Entity Id
- 20457
- Source Entity Count
- 1
- Preferred Name
- Cuminal
- Name En
- Pubchem Id
- 326
- Smiles Canonical
- CC(C)C1=CC=C(C=C1)C=O
- Molecular Formula
- C10H12O
- Molecular Weight
- 148.2050
- Inchikey
- WTWBUQJHJGUZCY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
- Isomeric Smiles
- CC(C)C1=CC=C(C=C1)C=O
- Cas Id
- 122-03-2
- Ob Score
- 38.2860
- Mol Logp
- 2.6225
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5890
- Polar Surface Area
- 17.0700
- Molecular Volume
- 133.0800
- Alogp
- 2.7830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cuminal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cuminal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cuminal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
122-03-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
122-03-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4-isopropylbenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-isopropylbenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 4-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 4-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cumic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Cumic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cuminyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cuminyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
cumaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
cumaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
cuminaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
cuminaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
cuminic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
cuminic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-cumic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
p-cumic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzaldehyde,4-(1-methylethyl)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4-isopropyl-phenyl)-methanone
Role
alias
Source
TCMBank
Preferred
No
Name
4(2-propyl)-benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-(1-Methylethyl)benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-(Methylethyl)benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-07-00-00723 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Isopropylbenzenecarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
4-Isopropylphenylcarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-iPr-Benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-propan-2-ylbenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
AC-2430
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L18ZP
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1ONB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1P0K
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BVEJ
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01853
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-24583
Role
alias
Source
TCMBank
Preferred
No
Name
AK-44502
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119738
Role
alias
Source
TCMBank
Preferred
No
Name
AN-13943
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-17932
Role
alias
Source
TCMBank
Preferred
No
Name
AS-12957
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50139366
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0636547
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, p-isopropyl-
Role
alias
Source
TCMBank
Preferred
No
Name
C06577
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-122-03-2
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28671
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL161577
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-04641
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H6531
Role
alias
Source
TCMBank
Preferred
No
Name
Cumal
Role
alias
Source
TCMBank
Preferred
No
Name
Cumin aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Cuminadlehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Cuminal p-(1-methylethyl)benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Cuminaldehyd
Role
alias
Source
TCMBank
Preferred
No
Name
Cuminaldehyde, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Cuminaldehyde, >=98%, FCC, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Cuminaldehyde, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
DB-041645
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_1974
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_21974
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_76435
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID9021974
Role
alias
Source
TCMBank
Preferred
No
Name
EC 204-516-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-516-9
Role
alias
Source
TCMBank
Preferred
No
Name
F2190-0632
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2341
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0624115
Role
alias
Source
TCMBank
Preferred
No
Name
I01-7253
Role
alias
Source
TCMBank
Preferred
No
Name
I0168
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-39398
Role
alias
Source
TCMBank
Preferred
No
Name
KSC176K3D
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2642
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4415970320
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006953
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-871-215
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00248148-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257518-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-4886
Role
alias
Source
TCMBank
Preferred
No
Name
O0893NC35F
Role
alias
Source
TCMBank
Preferred
No
Name
P-ISOPROPYLBENZALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
RP21225
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-030618
Role
alias
Source
TCMBank
Preferred
No
Name
SBB040237
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL87226
Role
alias
Source
TCMBank
Preferred
No
Name
ST2418438
Role
alias
Source
TCMBank
Preferred
No
Name
ST50213395
Role
alias
Source
TCMBank
Preferred
No
Name
TR-030618
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_300712
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-O0893NC35F
Role
alias
Source
TCMBank
Preferred
No
Name
W-108440
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: VHR DY1 & 1
Role
alias
Source
TCMBank
Preferred
No
Name
WTWBUQJHJGUZCY-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZB015528
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC968248
Role
alias
Source
TCMBank
Preferred
No
Name
bmse000508
Role
alias
Source
TCMBank
Preferred
No
Name
cuminal
Role
alias
Source
TCMBank
Preferred
No
Name
p-(1-methylethyl)benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
p-Cuminic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
p-Isopropylbenzaldehyde, f
Role
alias
Source
TCMBank
Preferred
No
Name
p-Isopropylbenzenecarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
香附
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANH FU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Cumaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
细叶桉叶;桉叶;没药;毒芹根;黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI YE AN YE;AN YE;HUANG HUA HAO;DU QIN GEN;MO YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Forest Gray Gum Leaf ;Myrrh;European Waterhemlock Root;Sweet Wormwood;Eucalyptus Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
122-03-24-isopropylbenzaldehydeBenzaldehyde, 4-(1-methylethyl)-Cumic aldehydeCuminyl aldehydecumaldehydecuminaldehydecuminic aldehydep-cumic aldehydebenzaldehyde,4-(1-methylethyl)(4-isopropyl-phenyl)-methanone4(2-propyl)-benzaldehyde4-(1-Methylethyl)benzaldehyde4-(Methylethyl)benzaldehyde4-07-00-00723 (Beilstein Handbook Reference)4-Isopropylbenzenecarboxylate4-Isopropylphenylcarboxaldehyde4-iPr-Benzaldehyde4-propan-2-ylbenzaldehydeAC-2430AC1L18ZPAC1Q1ONBAC1Q1P0KACMC-1BVEJAI3-01853AJ-24583AK-44502AKOS000119738AN-13943ANW-17932AS-12957BDBM50139366BRN 0636547Benzaldehyde, p-isopropyl-C06577CAS-122-03-2CHEBI:28671CHEMBL161577CJ-04641CTK0H6531CumalCumin aldehydeCuminadlehydeCuminal p-(1-methylethyl)benzaldehydeCuminaldehydCuminaldehyde, 98%Cuminaldehyde, >=98%, FCC, FGCuminaldehyde, analytical standardDB-041645DSSTox_CID_1974DSSTox_GSID_21974DSSTox_RID_76435DTXSID9021974EC 204-516-9EINECS 204-516-9F2190-0632FEMA No. 2341FT-0624115I01-7253I0168InChI=1/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2HKB-39398KSC176K3DLS-2642MCULE-4415970320MFCD00006953MolPort-000-871-215NCGC00248148-01NCGC00257518-01NSC-4886O0893NC35FP-ISOPROPYLBENZALDEHYDERP21225RTR-030618SBB040237SCHEMBL87226ST2418438ST50213395TR-030618Tox21_300712UNII-O0893NC35FW-108440WLN: VHR DY1 & 1WTWBUQJHJGUZCY-UHFFFAOYSA-NZB015528ZINC968248bmse000508p-(1-methylethyl)benzaldehydep-Cuminic aldehydep-Isopropylbenzaldehyde, fp-Isopropylbenzenecarboxaldehyde香附XIANH FU5.理气药(22-22)qi-regulating medicinal细叶桉叶;桉叶;没药;毒芹根;黄花蒿XI YE AN YE;AN YE;HUANG HUA HAO;DU QIN GEN;MO YAOForest Gray Gum Leaf ;Myrrh;European Waterhemlock Root;Sweet Wormwood;Eucalyptus Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
122-03-2
Herb
HBIN021904HBIN010591HBIN017735HBIN021898HBIN040144
Npass
NPC252067
Tcmid
23325233652444724650344014353
Tcmsp
MOL000974
Sym Map
SMIT01358SMIT03460SMIT18332SMIT18344SMIT18617
Tcm Id
2225563897809
Pub Chem
326
Tcmbank
TCMBANKIN059178TCMBANKIN011077TCMBANKIN055539
Itcmdb Generated
ITX-INGREDIENT-599126A0AB4DITX-INGREDIENT-00BAB2F7A100
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.36852
Jx
2.88639
Jy
2.91746
Bic
0.60624
Cic
1.0909
Phi
2.41971
Sic
0.68465
Log D
2.783
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
2.783
Chi 0
8.26758
Chi 1
5.23638
Chi 2
4.43307
In Ch I
InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
Mol Wt
148.205
Pmi X
20.8764
Cas Id
122-03-2
Energy
14.18
Sc 3 C
3
Sc 3 P
16
Smiles
CC(C)C1=CC=C(C=C1)C=O
Zagreb
50
37 Flag
37
Chi 3 C
0.70412
Chi 3 P
3.41157
Chi V 0
6.87234
Chi V 1
3.78911
Chi V 2
2.93921
C Count
10
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
Mol Log P
2.622500000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
46.839
Chi 3 Ch
0
Dipole X
-1.76449
Dipole Y
1.98926
Dipole Z
0.05957
Iac Mean
1.20883
In Ch Ikey
WTWBUQJHJGUZCY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
38.28638.28600044
Suppress
0
Tcm Name
香附
Admet Bbb
0.432
Chi V 3 C
0.48112
Chi V 3 P
1.73921
Es Sum D O
10.287
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
1
Hbd Count
0
Iac Total
27.8031
Jurs Rasa
0.85135
Jurs Rncg
0.42461
Jurs Rncs
20.0183
Jurs Rpcg
0.91294
Jurs Rpcs
33.0749
Jurs Rpsa
0.14864
Jurs Sasa
317.171
Jurs Tasa
270.026
Jurs Tpsa
47.1443
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
46.8104
Shadow Xz
30.493
Shadow Yz
18.5152
Shadow Nu
2.61727
Tcm Name2
XI YE AN YE;AN YE;HUANG HUA HAO;DU QIN GEN;MO YAO
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/5.理气药(22-22)/香附/structure/cuminaldehyde.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
2.65972
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
7.99111
Kappa 2 Am
3.33081
Kappa 3 Am
1.90349
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.687
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.018
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.865
Es Sum Dss C
0
Es Sum S Ch3
4.269
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-235.052
Jurs Dpsa 3
32.0667
Jurs Fnsa 1
0.87054
Jurs Fnsa 2
-0.61068
Jurs Fnsa 3
-0.08381
Jurs Fpsa 1
0.12945
Jurs Fpsa 2
0.0212
Jurs Fpsa 3
0.0173
Jurs Pnsa 1
276.111
Jurs Pnsa 2
-193.687
Jurs Pnsa 3
-26.5795
Jurs Ppsa 1
41.0594
Jurs Ppsa 3
5.48724
Jurs Wnsa 1
87.5743
Jurs Wnsa 2
-61.432
Jurs Wnsa 3
-8.43023
Jurs Wpsa 1
13.0229
Jurs Wpsa 3
1.74039
Num Pi Bonds
0
Tcm Name En
XIANH FU
Level1 Name
5.理气药(22-22)
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.537
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.783
Admet Ext Ppb
-0.312679
Drug Likeness
0.589
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
1
Es Count Dss C
0
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
12
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.73882
Shadow Xyfrac
0.70636
Shadow Xzfrac
0.73584
Shadow Yzfrac
0.73125
Strain Energy
15.2
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
148.089
Molecular Sasa
334.639
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4143
Shadow Ylength
6.36328
Shadow Zlength
3.97906
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(C)C1=CC=C(C=C1)C=O
Molecular Savol
293.74
Molecule Weight
148.22
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.924561
Admet Solubility
-3.191
Canonical Smiles
CC(C)C1=CC=C(C=C1)C=O
Herb Alias Names
4-isopropylbenzaldehydecuminaldehyde122-03-2cuminic aldehydecumaldehydep-cumic aldehydeCumic aldehydeBenzaldehyde, 4-(1-methylethyl)-Cuminyl aldehyde
Minimized Energy
-1.02
Molecular Volume
133.08
Molecular Weight
148.2 g/mol
Molecule Formula
C10H12O
Num Macro Chains
0
Molecular Formula
C10H12O
Molecular Formula
C10H12O
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.825
Admet Ext Hepatotoxic
-7.34498
Admet Unknown Alog P98
0
Molecular Surface Area
175.09
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
0.129
Admet Ext Ppb Applicability#Md
7.77925
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1002
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.097
Admet Ext Hepatotoxic Applicability#Md
6.98296
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.100858
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.995874