Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14522
- Core Entity Id
- 19306
- Source Entity Count
- 1
- Preferred Name
- Cinnamaldehyde
- Name En
- Pubchem Id
- 637511
- Smiles Canonical
- O=C/C=C/c1ccccc1
- Molecular Formula
- C9H8O
- Molecular Weight
- 132.1620
- Inchikey
- KJPRLNWUNMBNBZ-QPJJXVBHSA-N
- Inchi
- InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
- Isomeric Smiles
- C1=CC=C(C=C1)/C=C/C=O
- Cas Id
- 104-55-2
- Ob Score
- 31.9900
- Mol Logp
- 1.8987
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4430
- Polar Surface Area
- 17.0700
- Molecular Volume
- 104.9500
- Alogp
- 1.9490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinnamaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cinnamaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinnamaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cinnamaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cinnamic Aldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cinnamic aldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
广藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CabIin PatchouIi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-Cinnamaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Cinnamaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
104-55-2
Role
alias
Source
HERB_v2
Preferred
No
Name
104-55-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
14371-10-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
14371-10-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenal, 3-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenal, 3-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylacrylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylacrylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamal
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zimtaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zimtaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Cinnamaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Cinnamaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamic aldehyde;trans-cinnamaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata;Cinnamomum cassia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-Phenyl-2-propenal
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-phenylacrylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-phenylprop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
(3E)-3-phenylprop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-Phenyl-2-propenal
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-Phenyl-propenal
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenyl-2-propenal(E)-cinnamaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenyl-acrylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylacrolein
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylprop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Cinnamic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-phenylvinyl aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(trans)-cinnamaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-07-00-00273 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenal, 3-phenyl-, (E)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2-propenal, 3-phenyl-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-propenal,3-phenyl-,(E)-
Role
alias
Source
TCMBank
Preferred
No
Name
239968_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-Fenylpropenal
Role
alias
Source
TCMBank
Preferred
No
Name
3-Fenylpropenal [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
3-PHENYL-2-PROPENAL (TRANS)
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propen-1-al
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propenal
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propenaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenylacrolein
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenylpropenal
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenyl-2-propenalTrans- cinnamic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylprop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
4-07-00-00984 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
58840-EP2305682A1
Role
alias
Source
TCMBank
Preferred
No
Name
58840-EP2308879A1
Role
alias
Source
TCMBank
Preferred
No
Name
96320_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A801001
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LCUDE
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6BJW
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6PPL
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-035400
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00473
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-33275
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-097032
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-26812
Role
alias
Source
TCMBank
Preferred
No
Name
AK-77787
Role
alias
Source
TCMBank
Preferred
No
Name
AK158901
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119171
Role
alias
Source
TCMBank
Preferred
No
Name
AM20060482
Role
alias
Source
TCMBank
Preferred
No
Name
AN-24684
Role
alias
Source
TCMBank
Preferred
No
Name
AS-12078
Role
alias
Source
TCMBank
Preferred
No
Name
Abion CA
Role
alias
Source
TCMBank
Preferred
No
Name
Acrolein, 3-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Aldehyd skoricovy
Role
alias
Source
TCMBank
Preferred
No
Name
Aldehyd skoricovy [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
B99DD6C7-1C6D-4FE3-A172-54BFDB987683
Role
alias
Source
TCMBank
Preferred
No
Name
BBL010378
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2240
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50203065
Role
alias
Source
TCMBank
Preferred
No
Name
BG01497386
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0605737
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1071571
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylideneacetaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
C00903
Role
alias
Source
TCMBank
Preferred
No
Name
C80687_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
C9H8O
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-14371-10-9
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3189
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6222
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16731
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL293492
Role
alias
Source
TCMBank
Preferred
No
Name
CINNAMALDEHYDE (SEE ALSO TRANS-CINNAMALDEHYDE (14371-10-9))
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-24256
Role
alias
Source
TCMBank
Preferred
No
Name
CNMA
Role
alias
Source
TCMBank
Preferred
No
Name
CS-0009609
Role
alias
Source
TCMBank
Preferred
No
Name
Cassia aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 221A
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamaldehyde (trans), neat
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamaldehyde [NF]
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamaldehyde, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamaldehyde, 95% 100g
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamaldehyde, Natural
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamaldehyde, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamaldehyde, Vetec(TM) reagent grade, 93%
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamaldehyde, natural, >=95%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamaldehyde, trans-
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic aldehyde (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnemaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
D0PJ3M
Role
alias
Source
TCMBank
Preferred
No
Name
DB-003796
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_4834
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_24834
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77548
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID6024834
Role
alias
Source
TCMBank
Preferred
No
Name
EC 203-213-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-213-9
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 040506
Role
alias
Source
TCMBank
Preferred
No
Name
Epitope ID:150921
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2286
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number 2286
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL2423
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268O08
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 209
Role
alias
Source
TCMBank
Preferred
No
Name
Hefty Dog and Cat Repellent
Role
alias
Source
TCMBank
Preferred
No
Name
I14-109742
Role
alias
Source
TCMBank
Preferred
No
Name
I14-7336
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4
Role
alias
Source
TCMBank
Preferred
No
Name
KB-76097
Role
alias
Source
TCMBank
Preferred
No
Name
KB-81236
Role
alias
Source
TCMBank
Preferred
No
Name
KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-378
Role
alias
Source
TCMBank
Preferred
No
Name
LS-850
Role
alias
Source
TCMBank
Preferred
No
Name
M181
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00007000
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002454394
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-871-213
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-004-288-292
Role
alias
Source
TCMBank
Preferred
No
Name
N1482
Role
alias
Source
TCMBank
Preferred
No
Name
NATURAL CINNAMIC ALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091512-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091512-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091512-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091512-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091512-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091512-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257017-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259353-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C56111
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-16935
Role
alias
Source
TCMBank
Preferred
No
Name
NSC40346
Role
alias
Source
TCMBank
Preferred
No
Name
Nat. Cinnamaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylacrolein
Role
alias
Source
TCMBank
Preferred
No
Name
R501736
Role
alias
Source
TCMBank
Preferred
No
Name
RL00215
Role
alias
Source
TCMBank
Preferred
No
Name
RT-001454
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-001003
Role
alias
Source
TCMBank
Preferred
No
Name
SBB028652
Role
alias
Source
TCMBank
Preferred
No
Name
SC-19143
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3441
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112334
Role
alias
Source
TCMBank
Preferred
No
Name
SR60A3XG0F
Role
alias
Source
TCMBank
Preferred
No
Name
ST24024694
Role
alias
Source
TCMBank
Preferred
No
Name
ST2407775
Role
alias
Source
TCMBank
Preferred
No
Name
ST50213393
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213393
Role
alias
Source
TCMBank
Preferred
No
Name
STK397371
Role
alias
Source
TCMBank
Preferred
No
Name
TR-001003
Role
alias
Source
TCMBank
Preferred
No
Name
TRANS-CINNAMALDEHYDE (SEE ALSO CINNAMALDEHYDE (104-55-2))
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111144
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201804
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303271
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-SR60A3XG0F
Role
alias
Source
TCMBank
Preferred
No
Name
W-205597
Role
alias
Source
TCMBank
Preferred
No
Name
W228605_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W228613_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: VH1U1R
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01532777
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1532777
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Phenylcrolein
Role
alias
Source
TCMBank
Preferred
No
Name
beta-phenylacrolein
Role
alias
Source
TCMBank
Preferred
No
Name
bmse010257
Role
alias
Source
TCMBank
Preferred
No
Name
cinnamaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
cinnamic aldehyde, (E)-isomer
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3-Phenyl-2-propenal
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3-Phenylacrolein
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3-Phenylacrylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Cinmaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Cinnamaldehyde, >=98%, FCC, FG
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Cinnamaldehyde, >=99%
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Cinnamaldehyde, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Cinnamic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Cinnamylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cinnamic Aldehyde广藿香GUANG HUO XIANGCabIin PatchouIi(E)-Cinnamaldehyde104-55-214371-10-92-Propenal, 3-phenyl-3-PhenylacrylaldehydeCinnamalZimtaldehydetrans-CinnamaldehydeCinnamic aldehyde;trans-cinnamaldehyde丁香Eugenia caryopyhllata;Cinnamomum cassiainterior-warming medicinal(2E)-3-Phenyl-2-propenal(2E)-3-phenylacrylaldehyde(2E)-3-phenylprop-2-enal(3E)-3-phenylprop-2-enal(E)-3-Phenyl-2-propenal(E)-3-Phenyl-propenal(E)-3-phenyl-2-propenal(E)-cinnamaldehyde(E)-3-phenyl-acrylaldehyde(E)-3-phenylacrolein(E)-3-phenylprop-2-enal(E)-Cinnamic aldehyde(E)-phenylvinyl aldehyde(trans)-cinnamaldehyde2-07-00-00273 (Beilstein Handbook Reference)2-Propenal, 3-phenyl-, (E)- (9CI)2-propenal, 3-phenyl-, (2E)-2-propenal,3-phenyl-,(E)-239968_ALDRICH3-Fenylpropenal3-Fenylpropenal [Czech]3-PHENYL-2-PROPENAL (TRANS)3-Phenyl-2-propen-1-al3-Phenyl-2-propenal3-Phenyl-2-propenaldehyde3-Phenylacrolein3-Phenylpropenal3-phenyl-2-propenalTrans- cinnamic aldehyde3-phenylprop-2-enal4-07-00-00984 (Beilstein Handbook Reference)58840-EP2305682A158840-EP2308879A196320_FLUKAA801001AC1LCUDEAC1Q6BJWAC1Q6PPLACN-035400AI3-00473AI3-33275AIDS-097032AJ-26812AK-77787AK158901AKOS000119171AM20060482AN-24684AS-12078Abion CAAcrolein, 3-phenyl-Aldehyd skoricovyAldehyd skoricovy [Czech]B99DD6C7-1C6D-4FE3-A172-54BFDB987683BBL010378BB_NC-2240BDBM50203065BG01497386BRN 0605737BRN 1071571BenzylideneacetaldehydeC00903C80687_ALDRICHC9H8OCAS-14371-10-9CCRIS 3189CCRIS 6222CHEBI:16731CHEMBL293492CINNAMALDEHYDE (SEE ALSO TRANS-CINNAMALDEHYDE (14371-10-9))CJ-24256CNMACS-0009609Cassia aldehydeCaswell No. 221ACinnamaldehyde (trans), neatCinnamaldehyde [NF]Cinnamaldehyde, (E)-Cinnamaldehyde, 95% 100gCinnamaldehyde, NaturalCinnamaldehyde, United States Pharmacopeia (USP) Reference StandardCinnamaldehyde, Vetec(TM) reagent grade, 93%Cinnamaldehyde, natural, >=95%, FGCinnamaldehyde, trans-Cinnamic aldehyde (natural)CinnamylaldehydeCinnemaldehydeD0PJ3MDB-003796DSSTox_CID_4834DSSTox_GSID_24834DSSTox_RID_77548DTXSID6024834EC 203-213-9EINECS 203-213-9EPA Pesticide Chemical Code 040506Epitope ID:150921FEMA No. 2286FEMA Number 2286GTPL2423HMS2268O08HSDB 209Hefty Dog and Cat RepellentI14-109742I14-7336InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4KB-76097KB-81236KJPRLNWUNMBNBZ-QPJJXVBHSA-NLS-378LS-850M181MFCD00007000MLS002454394MolPort-000-871-213MolPort-004-288-292N1482NATURAL CINNAMIC ALDEHYDENCGC00091512-01NCGC00091512-02NCGC00091512-04NCGC00091512-05NCGC00091512-06NCGC00091512-07NCGC00257017-01NCGC00259353-01NCI-C56111NSC-16935NSC40346Nat. CinnamaldehydePhenylacroleinR501736RL00215RT-001454RTR-001003SBB028652SC-19143SCHEMBL3441SMR000112334SR60A3XG0FST24024694ST2407775ST50213393ST5213393STK397371TR-001003TRANS-CINNAMALDEHYDE (SEE ALSO CINNAMALDEHYDE (104-55-2))Tox21_111144Tox21_201804Tox21_303271UNII-SR60A3XG0FW-205597W228605_ALDRICHW228613_ALDRICHWLN: VH1U1RZINC01532777ZINC1532777beta-Phenylcroleinbeta-phenylacroleinbmse010257cinnamic aldehyde, (E)-isomertrans-3-Phenyl-2-propenaltrans-3-Phenylacroleintrans-3-Phenylacrylaldehydetrans-Cinmaldehydetrans-Cinnamaldehyde, >=98%, FCC, FGtrans-Cinnamaldehyde, >=99%trans-Cinnamaldehyde, analytical standardtrans-Cinnamic aldehydetrans-Cinnamylaldehyde
Cross References
Trusted external identifiers retained for this final record.
Cas
104-55-214371-10-9
Hit
C1242
Herb
HBIN020653HBIN009458HBIN009469HBIN024817HBIN046739
Npass
NPC235059
Tcmid
3339836933713637966
Tcmsp
MOL000991
Sym Map
SMIT00089
Tcm Id
56727996799819794197952210322104221052210622107
Pub Chem
637511
Tcmbank
TCMBANKIN055427TCMBANKIN053438TCMBANKIN058310
Etcm Ingredient
Cinnamic aldehyde
Itcmdb Generated
ITX-INGREDIENT-4BE3B2A99BBDITX-INGREDIENT-6330181BE519ITX-INGREDIENT-3D4F75A73EC8
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64643
Jx
2.73522
Jy
2.76644
Bic
0.67737
Cic
0.67548
Phi
2.4397
Sic
0.79665
Log D
1.949
Sc 0
10
Sc 1
10
Sc 2
11
Type
Blood ingredients,Other ingredientsOther ingredients,QC ingredients
Alog P
1.949
Chi 0
7.2342
Chi 1
4.93185
Chi 2
3.64626
In Ch I
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
Mol Wt
132.1619999999999
Pmi X
13.8575
Cas Id
104-55-214371-10-9
Energy
13.6
Sc 3 C
1
Sc 3 P
12
Smiles
c1([H])c([H])c(\C([H])=C([H])\C([H])=O)c([H])c([H])c1[H]
Zagreb
42
37 Flag
37
Chi 3 C
0.20412
Chi 3 P
2.69067
Chi V 0
5.52705
Chi V 1
3.10172
Chi V 2
1.90588
C Count
9
Kappa 1
8.1
Kappa 2
4.76033
Kappa 3
3.11111
Mol Log P
1.8987
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
42.209
Chi 3 Ch
0
Dipole X
-1.52725
Dipole Y
-2.17661
Dipole Z
0.00011
Iac Mean
1.25162
In Ch Ikey
KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Is Chiral
0
Ob Score
31.9931.99042428
Suppress
0
Tcm Name
广藿香
Admet Bbb
0.175
Chi V 3 C
0.09622
Chi V 3 P
1.16681
Es Sum D O
9.891
Es Sum T N
0
E Adj Equ
76.0167
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
22.5293
Jurs Rasa
0.82355
Jurs Rncg
0.43079
Jurs Rncs
22.8942
Jurs Rpcg
1
Jurs Rpcs
35.0213
Jurs Rpsa
0.17644
Jurs Sasa
301.192
Jurs Tasa
248.047
Jurs Tpsa
53.1445
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
42.2609
Shadow Xz
29.2404
Shadow Yz
16.1567
Shadow Nu
3.10948
Tcm Name2
GUANG HUO XIANG
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/1427.mol2
Reference
658, 661
Chi V 3 Ch
0
Dipole Mag
2.65896
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
6.74587
Kappa 2 Am
3.61658
Kappa 3 Am
2.19012
Num Hdonors
0
Num Chains
1
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
9.701
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.05
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.023
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-231.149
Jurs Dpsa 3
32.3696
Jurs Fnsa 1
0.88372
Jurs Fnsa 2
-0.61241
Jurs Fnsa 3
-0.09092
Jurs Fpsa 1
0.11627
Jurs Fpsa 2
0.01655
Jurs Fpsa 3
0.01655
Jurs Pnsa 1
266.171
Jurs Pnsa 2
-184.45
Jurs Pnsa 3
-27.3836
Jurs Ppsa 1
35.0213
Jurs Ppsa 3
4.98595
Jurs Wnsa 1
80.1684
Jurs Wnsa 2
-55.5549
Jurs Wnsa 3
-8.24774
Jurs Wpsa 1
10.5481
Jurs Wpsa 3
1.50172
Num Pi Bonds
0
Tcm Name En
CabIin PatchouIi
Level1 Name
17.温里药(11-13);1.解表药(28-28)
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
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
1.949
Admet Ext Ppb
0.873851
Drug Likeness
0.443
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
0
Es Count S Ch3
0
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
8
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
2.12453
Shadow Xyfrac
0.65124
Shadow Xzfrac
0.81341
Shadow Yzfrac
0.77419
Strain Energy
14.56
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
132.058
Molecular Sasa
318.376
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5725
Shadow Ylength
6.13781
Shadow Zlength
3.40009
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)/C=C/C=O
Molecular Savol
284.004
Molecule Weight
132.17
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.78284
Admet Solubility
-2.298
Canonical Smiles
C1=CC=C(C=C1)C=CC=O
Herb Alias Names
trans-Cinnamaldehyde14371-10-9104-55-2Cinnamic aldehyde(E)-Cinnamaldehyde3-PhenylacrylaldehydeCinnamalZimtaldehyde2-Propenal, 3-phenyl-
Minimized Energy
-0.96
Molecular Weight
132.060
Molecular Volume
104.95
Molecular Weight
132.159
Molecule Formula
C9H8O
Num Macro Chains
0
Molecular Formula
C9H8O
Molecular Formula
C9H8O
Molecular Formula
C9H8O
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
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
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.533
Admet Ext Hepatotoxic
-13.1716
Admet Unknown Alog P98
0
Molecular Surface Area
147.76
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
0.136
Admet Ext Ppb Applicability#Md
10.8775
Fda Maximum Daily Dose (Fdamdd)
0.484
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1403
Admet Ext Ppb Applicability#Mdpvalue
0.550797
Molecular Fractional Polar Surface Area
0.115
Admet Ext Hepatotoxic Applicability#Md
7.8106
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.094954
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.928662
Quantitative Estimate Of Drug Likeness（Qed）
0.443