Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14763
- Core Entity Id
- 19574
- Source Entity Count
- 1
- Preferred Name
- Neral
- Name En
- Pubchem Id
- 638011
- Smiles Canonical
- CC(C)=CCC/C(C)=C\C=O
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- WTEVQBCEXWBHNA-JXMROGBWSA-N
- Inchi
- InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
- Isomeric Smiles
- CC(=CCC/C(=C/C=O)/C)C
- Cas Id
- 5392-40-5
- Ob Score
- 19.4836
- Mol Logp
- 2.8780
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3440
- Polar Surface Area
- 17.0700
- Molecular Volume
- 144.4000
- Alogp
- 3.1900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Citral
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(z)-3,7-dimethyl-2,6-octadienal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(z)-3,7-dimethyl-2,6-octadienal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Citral
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Citral
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Geranial
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neral
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neral
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neral
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
geranial
Role
preferred
Source
TCMBank
Preferred
Yes
Name
neral
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Β- Citral
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3,7-Dimethyl-2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3,7-dimethyl-2,6-octadien-1-al
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3,7-dimethylocta-2,6-dienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3,7-dimethylocta-2,6-dienal
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3,7-dimethylocta-2,6-dienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-3,7-Dimethyl-2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3,7-dimethylocta-2,6-dienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-3,7-dimethylocta-2,6-dienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,7-Dimethyl-2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3,7-Dimethylocta-2,6-dienal
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Citral
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Geranial
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Neral
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3,7-Dimethyl-2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3,7-Dimethylocta-2,6-dienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3,7-Dimethylocta-2,6-dienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Citral
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Citral
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Neral
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Neral
Role
alias
Source
itcmdb_public
Preferred
No
Name
106-26-3
Role
alias
Source
HERB_v2
Preferred
No
Name
106-26-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1392408-16-0
Role
alias
Source
TCMBank
Preferred
No
Name
141-27-5
Role
alias
Source
TCMBank
Preferred
No
Name
141-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
141-27-5
Role
alias
Source
HERB_v2
Preferred
No
Name
147060-73-9
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethyloctadien-2,6-al-8
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadienal, 3,7-dimethyl-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadienal, 3,7-dimethyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
250599-19-0
Role
alias
Source
TCMBank
Preferred
No
Name
3,2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
3,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-DIMETHYL-2,6-OCTADIENAL(TRANS)
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-1,2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-trans-2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dimethyl-(2e)-2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dimethyl-(e)-2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dimethylocta-2,6-dienal
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dimethylocta-2,6-dienal
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-dimethylocta-2,6-dienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-01-00-03053 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
37350-34-8
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-03569 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
433282-33-8
Role
alias
Source
TCMBank
Preferred
No
Name
5392-40-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5392-40-5
Role
alias
Source
TCMBank
Preferred
No
Name
5392-40-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
758ZMW724E
Role
alias
Source
TCMBank
Preferred
No
Name
8022-94-4
Role
alias
Source
TCMBank
Preferred
No
Name
96680-15-8
Role
alias
Source
TCMBank
Preferred
No
Name
A829835
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LCVGF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1NUZ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6POW
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01011
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-28519
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-26578
Role
alias
Source
TCMBank
Preferred
No
Name
AK116645
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119519
Role
alias
Source
TCMBank
Preferred
No
Name
AN-21095
Role
alias
Source
TCMBank
Preferred
No
Name
AN-23205
Role
alias
Source
TCMBank
Preferred
No
Name
BBL011666
Role
alias
Source
TCMBank
Preferred
No
Name
BG00600714
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1721871
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1721873
Role
alias
Source
TCMBank
Preferred
No
Name
C01499
Role
alias
Source
TCMBank
Preferred
No
Name
C15604
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1043
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:137934
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16980
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:23316
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1080997
Role
alias
Source
TCMBank
Preferred
No
Name
CITRAL NATURAL
Role
alias
Source
TCMBank
Preferred
No
Name
CITRAL SINTETICO
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-05166
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-23866
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 221B
Role
alias
Source
TCMBank
Preferred
No
Name
Citral
Role
alias
Source
HERB_v2
Preferred
No
Name
Citral
Role
alias
Source
TCMBank
Preferred
No
Name
Citral
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citral Ex Litsea(Citral )
Role
alias
Source
TCMBank
Preferred
No
Name
Citral a
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citral a
Role
alias
Source
TCMBank
Preferred
No
Name
Citral a
Role
alias
Source
HERB_v2
Preferred
No
Name
Citral alpha
Role
alias
Source
TCMBank
Preferred
No
Name
Citral b
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citral b
Role
alias
Source
HERB_v2
Preferred
No
Name
Citral, 95%
Role
alias
Source
TCMBank
Preferred
No
Name
Citral, Vetec(TM) reagent grade, 94%
Role
alias
Source
TCMBank
Preferred
No
Name
Citral, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Citral, cis + trans
Role
alias
Source
TCMBank
Preferred
No
Name
Citral, mixture of cis and trans
Role
alias
Source
TCMBank
Preferred
No
Name
Citral, mixture of cis and trans, >=96%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Citral, natural, >=96%, FCC, FG
Role
alias
Source
TCMBank
Preferred
No
Name
D00VWN
Role
alias
Source
TCMBank
Preferred
No
Name
EBD2204555
Role
alias
Source
TCMBank
Preferred
No
Name
EC 205-476-5
Role
alias
Source
TCMBank
Preferred
No
Name
EC 226-394-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-476-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 226-394-6
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 040510
Role
alias
Source
TCMBank
Preferred
No
Name
F0001-1403
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2303
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2303
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number 2303
Role
alias
Source
TCMBank
Preferred
No
Name
GERANIAL
Role
alias
Source
HERB_v2
Preferred
No
Name
GERANIAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
GTPL6327
Role
alias
Source
TCMBank
Preferred
No
Name
Genanial
Role
alias
Source
TCMBank
Preferred
No
Name
Geranaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 993
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7
Role
alias
Source
TCMBank
Preferred
No
Name
KB-234385
Role
alias
Source
TCMBank
Preferred
No
Name
LEMAROME
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0102010003
Role
alias
Source
TCMBank
Preferred
No
Name
LS-97778
Role
alias
Source
TCMBank
Preferred
No
Name
LS41486
Role
alias
Source
TCMBank
Preferred
No
Name
Lemarome n
Role
alias
Source
TCMBank
Preferred
No
Name
Lemsyn GB
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006997
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-783-112
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-909-614
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091550-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091550-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091550-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091550-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C56348
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 6170
Role
alias
Source
TCMBank
Preferred
No
Name
Natural Citral
Role
alias
Source
TCMBank
Preferred
No
Name
Neroli aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neroli aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-200867
Role
alias
Source
TCMBank
Preferred
No
Name
RP21648
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-037028
Role
alias
Source
TCMBank
Preferred
No
Name
S14-1149
Role
alias
Source
TCMBank
Preferred
No
Name
SBB060834
Role
alias
Source
TCMBank
Preferred
No
Name
SC-26888
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL23073
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3643082
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST24028249
Role
alias
Source
TCMBank
Preferred
No
Name
ST50308094
Role
alias
Source
TCMBank
Preferred
No
Name
STK802499
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-24160
Role
alias
Source
TCMBank
Preferred
No
Name
TL8003535
Role
alias
Source
TCMBank
Preferred
No
Name
TR-037028
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-758ZMW724E
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-T7EU0O9VPP component WTEVQBCEXWBHNA-JXMROGBWSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: VH1UY1&3Y1&U1
Role
alias
Source
TCMBank
Preferred
No
Name
WTEVQBCEXWBHNA-JXMROGBWSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Z-Citral
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1529208
Role
alias
Source
TCMBank
Preferred
No
Name
alpha -Citral
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Citral
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Citral
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Citral
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Citral
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Geranial
Role
alias
Source
TCMBank
Preferred
No
Name
cis,trans-Citral
Role
alias
Source
TCMBank
Preferred
No
Name
cis-3,7-Dimethyl-2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Citral
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Citral
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis/trans-3,7-Dimethyl-2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
citral-b
Role
alias
Source
TCMBank
Preferred
No
Name
geranal
Role
alias
Source
TCMBank
Preferred
No
Name
geranial
Role
alias
Source
TCMBank
Preferred
No
Name
geranialdehyde
Role
alias
Source
TCMBank
Preferred
No
Name
geranialdehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
geranialdehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
lemonal
Role
alias
Source
TCMBank
Preferred
No
Name
litsea cubeba oil terpeneless
Role
alias
Source
TCMBank
Preferred
No
Name
polyprenal
Role
alias
Source
TCMBank
Preferred
No
Name
polyprenals
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3,7-Dimethyl-2,6-octadienal
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Citral
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Citral
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Citral
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Citral = trans-3,7-Dimethyl-octa-2,6-dien-1-al
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
干姜; 荜澄茄; 橘皮(陈皮); 生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN JIANG; BI CHENG QIE; JU PI; YI LANG QING LAN;SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Ginger Dried Rhizome; Cubeba Pepper; Tangerine Pericarp; Fresh Common Ginger; Iran Dragonhead*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
生姜;芸香草;橙子皮;干姜;橙子;连翘;茶叶;杏子;伊朗青兰;荜澄茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG; YUN XIANG CAO; CHENG ZI PI; GAN JIANG; CHENG ZI; LIAN QIAO; CHA YE; XING ZI; YI LANG QING LAN; BI CHENG QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger; Remote Lemongrass; Pericarp; Common Ginger Dried Rhizome; Fragrant Citrus; Weeping Forsythia; Common Tea; Aprico;Iran Dragonhead*; Cubeba Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
干姜;橘皮;生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN JIANG;JU PI;SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Ginger Dried Rhizome;Tangerine Pericarp ;Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)- 3,7-dimethyl- 2,6-octadienal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Citral(z)-3,7-dimethyl-2,6-octadienalGeranialΒ- Citral胡荽陈皮Coriandrum sativum L.Pericarpium Citri Reticulatae(2E)-3,7-Dimethyl-2,6-octadienal(2E)-3,7-dimethyl-2,6-octadien-1-al(2E)-3,7-dimethylocta-2,6-dienal(2Z)-3,7-Dimethyl-2,6-octadienal(2Z)-3,7-dimethylocta-2,6-dienal(E)-3,7-Dimethyl-2,6-octadienal(E)-3,7-Dimethylocta-2,6-dienal(E)-Citral(E)-Geranial(E)-Neral(Z)-3,7-Dimethylocta-2,6-dienal(Z)-Citral(Z)-Neral106-26-31392408-16-0141-27-5147060-73-92,6-Dimethyloctadien-2,6-al-82,6-Octadienal, 3,7-dimethyl-, (2E)-2,6-Octadienal, 3,7-dimethyl-, (E)-250599-19-03,2,6-octadienal3,6-octadienal3,7-DIMETHYL-2,6-OCTADIENAL(TRANS)3,7-Dimethyl-1,2,6-octadienal3,7-Dimethyl-2,6-octadienal3,7-Dimethyl-trans-2,6-octadienal3,7-dimethyl-(2e)-2,6-octadienal3,7-dimethyl-(e)-2,6-octadienal3,7-dimethylocta-2,6-dienal3-01-00-03053 (Beilstein Handbook Reference)37350-34-84-01-00-03569 (Beilstein Handbook Reference)433282-33-85392-40-5758ZMW724E8022-94-496680-15-8A829835AC1LCVGFAC1Q1NUZAC1Q6POWAI3-01011AI3-28519AJ-26578AK116645AKOS000119519AN-21095AN-23205BBL011666BG00600714BRN 1721871BRN 1721873C01499C15604CCRIS 1043CHEBI:137934CHEBI:16980CHEBI:23316CHEMBL1080997CITRAL NATURALCITRAL SINTETICOCJ-05166CJ-23866Caswell No. 221BCitral Ex Litsea(Citral )Citral aCitral alphaCitral bCitral, 95%Citral, Vetec(TM) reagent grade, 94%Citral, analytical standardCitral, cis + transCitral, mixture of cis and transCitral, mixture of cis and trans, >=96%, FGCitral, natural, >=96%, FCC, FGD00VWNEBD2204555EC 205-476-5EC 226-394-6EINECS 205-476-5EINECS 226-394-6EPA Pesticide Chemical Code 040510F0001-1403FEMA 2303FEMA No. 2303FEMA Number 2303GTPL6327GenanialGeranaldehydeHSDB 993InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7KB-234385LEMAROMELMPR0102010003LS-97778LS41486Lemarome nLemsyn GBMFCD00006997MolPort-001-783-112MolPort-003-909-614NCGC00091550-01NCGC00091550-02NCGC00091550-03NCGC00091550-04NCI-C56348NSC 6170Natural CitralNeroli aldehydeQ-200867RP21648RTR-037028S14-1149SBB060834SC-26888SCHEMBL23073SCHEMBL3643082ST24028249ST50308094STK802499STOCK1N-24160TL8003535TR-037028UNII-758ZMW724EUNII-T7EU0O9VPP component WTEVQBCEXWBHNA-JXMROGBWSA-NWLN: VH1UY1&3Y1&U1WTEVQBCEXWBHNA-JXMROGBWSA-NZ-CitralZINC1529208alpha -Citralalpha-Citralbeta-Citralbeta-Geranialcis,trans-Citralcis-3,7-Dimethyl-2,6-octadienalcis-Citralcis/trans-3,7-Dimethyl-2,6-octadienalcitral-bgeranalgeranialdehydelemonallitsea cubeba oil terpenelesspolyprenalpolyprenalstrans-3,7-Dimethyl-2,6-octadienaltrans-Citraltrans-Citral = trans-3,7-Dimethyl-octa-2,6-dien-1-al1.解表药(28-28)5.理气药(22-22)exterior-releasing medicinalqi-regulating medicinal1.发散风寒药(16-16)wind-cold-dispersing干姜; 荜澄茄; 橘皮(陈皮); 生姜GAN JIANG; BI CHENG QIE; JU PI; YI LANG QING LAN;SHENG JIANGCommon Ginger Dried Rhizome; Cubeba Pepper; Tangerine Pericarp; Fresh Common Ginger; Iran Dragonhead*生姜;芸香草;橙子皮;干姜;橙子;连翘;茶叶;杏子;伊朗青兰;荜澄茄SHENG JIANG; YUN XIANG CAO; CHENG ZI PI; GAN JIANG; CHENG ZI; LIAN QIAO; CHA YE; XING ZI; YI LANG QING LAN; BI CHENG QIEFresh Common Ginger; Remote Lemongrass; Pericarp; Common Ginger Dried Rhizome; Fragrant Citrus; Weeping Forsythia; Common Tea; Aprico;Iran Dragonhead*; Cubeba Pepper干姜;橘皮;生姜GAN JIANG;JU PI;SHENG JIANGCommon Ginger Dried Rhizome;Tangerine Pericarp ;Fresh Common Ginger(E)- 3,7-dimethyl- 2,6-octadienal
Cross References
Trusted external identifiers retained for this final record.
Cas
106-26-35392-40-5
Hit
C1245
Herb
HBIN020976HBIN020977HBIN024685HBIN024822HBIN027526HBIN036780HBIN048760
Npass
NPC18205NPC190771NPC262789
Tcmid
23974240473582536853376037613762398554087541524
Tcmsp
MOL000124MOL000127
Sym Map
SMIT00018SMIT02793SMIT14697SMIT14698SMIT18484SMIT18508SMIT27599
Tcm Id
20077204145610561156126307
Pub Chem
6380116437798843
Tcmbank
TCMBANKIN038618TCMBANKIN038828TCMBANKIN058823TCMBANKIN054919TCMBANKIN054924TCMBANKIN056760TCMBANKIN057655
Etcm Ingredient
(Z)-Citral(E)- 3,7-dimethyl- 2,6-octadienal
Itcmdb Generated
ITX-INGREDIENT-8EE778519575ITX-INGREDIENT-BBD2768C2C3FITX-INGREDIENT-C242D3802842ITX-INGREDIENT-E57B8D4A5991ITX-INGREDIENT-9B35C450C50BITX-INGREDIENT-DC19C7D94746ITX-INGREDIENT-B9911D550F96ITX-INGREDIENT-9C51004BBBF4ITX-INGREDIENT-24FEB7EED8E5ITX-INGREDIENT-C067C7575D92
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02716
Jx
3.59106
Jy
3.63707
Bic
0.81805
Cic
0.43226
Phi
5.44349
Sic
0.87504
Log D
3.19
Sc 0
11
Sc 1
10
Sc 2
11
Type
Other ingredients
Alog P
3.19
Chi 0
8.69023
Chi 1
5.1639
Chi 2
4.21859
In Ch I
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
Mol Wt
152.237
Pmi X
14.488426.789
Cas Id
5392-40-5
Energy
0.10.17
Sc 3 C
2
Sc 3 P
9
Smiles
C([H])(=O)\C([H])=C(/C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]CC(=CCCC(=CC=O)C)CO=C([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
42
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
2.25987
Chi V 0
7.55451
Chi V 1
3.90818
Chi V 2
2.96925
C Count
10
Kappa 1
11
Kappa 2
6.69421
Kappa 3
7.90123
Mol Log P
2.878000000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
50.199
Chi 3 Ch
0
Dipole X
-2.6204-2.63113
Dipole Y
-1.845090.11255
Dipole Z
-0.00019-0.00049
Iac Mean
1.15417
In Ch Ikey
WTEVQBCEXWBHNA-JXMROGBWSA-NWTEVQBCEXWBHNA-YFHOEESVSA-N
Is Chiral
0
Ob Score
19.4836356719.48422.5159357122.516
Suppress
01
Tcm Name
胡荽陈皮
Admet Bbb
0.558
Chi V 3 C
0.49279
Chi V 3 P
1.44381
Es Sum D O
10.02
Es Sum T N
0
E Adj Equ
76.0167
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
31.1627
Jurs Rasa
0.84950.84991
Jurs Rncg
0.39858
Jurs Rncs
21.097221.1826
Jurs Rpcg
1
Jurs Rpcs
27.53428.017
Jurs Rpsa
0.150080.15049
Jurs Sasa
351.698354.086
Jurs Tasa
298.768300.942
Jurs Tpsa
52.930253.1445
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
51.694951.9744
Shadow Xz
33.316736.187
Shadow Yz
15.700818.9152
Shadow Nu
3.512173.79882
Tcm Name2
GAN JIANG; BI CHENG QIE; JU PI; YI LANG QING LAN;SHENG JIANG
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/geranial.mol2/TCM_database/5.理气药(22-22)/陈皮/structure/neral.mol2
Reference
2, 2579, 5501
Chi V 3 Ch
0
Dipole Mag
2.633533.2048
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
10.15
Kappa 2 Am
5.89935
Kappa 3 Am
7.04235
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
4.651
Es Sum Dss C
2.487
Es Sum S Ch3
6.143
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-295.664-299.018
Jurs Dpsa 3
31.917131.9504
Jurs Fnsa 1
0.920330.92223
Jurs Fnsa 2
-0.68931-0.69074
Jurs Fnsa 3
-0.07908-0.07952
Jurs Fpsa 1
0.077760.07966
Jurs Fpsa 2
0.011060.01133
Jurs Fpsa 3
0.011060.01133
Jurs Pnsa 1
323.681326.552
Jurs Pnsa 2
-242.428-244.579
Jurs Pnsa 3
-27.9638-27.9993
Jurs Ppsa 1
27.53428.017
Jurs Ppsa 3
3.917893.98663
Jurs Wnsa 1
113.838115.628
Jurs Wnsa 2
-85.2616-86.602
Jurs Wnsa 3
-9.8348-9.91415
Jurs Wpsa 1
9.74949.85354
Jurs Wpsa 3
1.387271.40209
Num Pi Bonds
0
Tcm Name En
Coriandrum sativum L.Pericarpium Citri Reticulatae
Level1 Name
1.解表药(28-28)5.理气药(22-22)
Level2 Name
1.发散风寒药(16-16)
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
2.03
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
3.19
Admet Ext Ppb
0.830819
Drug Likeness
0.344
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
2
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
1
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
2.465552.48847
Shadow Xyfrac
0.615740.66769
Shadow Xzfrac
0.820370.82393
Shadow Yzfrac
0.770370.78703
Strain Energy
1.121.13
Es Count Ss Ch2
2
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
152.12
Molecular Sasa
366.4
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.94312.9168
Shadow Ylength
5.993997.06768
Shadow Zlength
3.400213.40046
Level1 Name En
exterior-releasing medicinalqi-regulating medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC/C(=C/C=O)/C)CCC(=CCC/C(=C\C=O)/C)C
Molecular Savol
317.578
Molecule Weight
152.26
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.95011
Admet Solubility
-3.16
Canonical Smiles
CC(=CCCC(=CC=O)C)C
Herb Alias Names
GERANIAL5392-40-5trans-Citral(2E)-3,7-dimethylocta-2,6-dienal141-27-53,7-dimethylocta-2,6-dienalCitral ageranialdehydealpha-Citral
Minimized Energy
-0.95-1.03
Molecular Weight
152.120
Molecular Volume
144.4145.08
Molecular Weight
152.23 g/mol152.233
Molecule Formula
C10H16O
Num Macro Chains
0
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2793.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.763
Admet Ext Hepatotoxic
-14.1449
Admet Unknown Alog P98
0
Molecular Surface Area
204.75
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
0.118
Admet Ext Ppb Applicability#Md
9.04475
Fda Maximum Daily Dose (Fdamdd)
0.047
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9732
Admet Ext Ppb Applicability#Mdpvalue
0.996044
Molecular Fractional Polar Surface Area
0.083
Admet Ext Hepatotoxic Applicability#Md
8.22889
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003123
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.815375
Quantitative Estimate Of Drug Likeness（Qed）
0.344