Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 6Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29597
- Core Entity Id
- 36080
- Source Entity Count
- 1
- Preferred Name
- Phellandral
- Name En
- Pubchem Id
- 89488
- Smiles Canonical
- CC(C)C1CCC(=CC1)C=O
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- AEVLWICMAHGAMS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3
- Isomeric Smiles
- CC(C)C1CCC(=CC1)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.5678
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phellandral
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phellandral
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phellandral
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phellandral
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phellandral
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phellandral
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
薰衣草属, 唇形科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lavandula spp. (Lamiaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(S)-Phellandral
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Phellandral
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-Phellandral
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Phellandral
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-, (R)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
21391-98-0
Role
alias
Source
HERB_v2
Preferred
No
Name
21391-98-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
21391-98-0
Role
alias
Source
TCMBank
Preferred
No
Name
21391-98-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-ISOPROPYLCYCLOHEX-1-ENE-1-CARBALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
4-ISOPROPYLCYCLOHEX-1-ENE-1-CARBALDEHYDE
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Isopropyl-1-cyclohexene-1-carbaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Isopropyl-1-cyclohexene-1-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-Isopropylcyclohexenecarbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-Isopropylcyclohexenecarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropylcyclohexenecarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropylcyclohexenecarbaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-[1-Methylethyl]-1-cyclohexene-1-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[1-Methylethyl]-1-cyclohexene-1-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-[1-Methylethyl]-1-cyclohexene-1-carboxaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-[1-Methylethyl]-1-cyclohexene-1-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-isopropylcyclohex-1-enecarbaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-isopropylcyclohex-1-enecarbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-isopropylcyclohexen-1-aldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-isopropylcyclohexen-1-aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-propan-2-ylcyclohexene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-propan-2-ylcyclohexene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-propan-2-ylcyclohexene-1-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-propan-2-ylcyclohexene-1-carbaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L3HZ6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3HZ6
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q6A4A
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6A4A
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-20lync
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-20lync
Role
alias
Source
TCMBank
Preferred
No
Name
AEVLWICMAHGAMS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
AEVLWICMAHGAMS-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS022634915
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS022634915
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 244-355-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 244-355-1
Role
alias
Source
TCMBank
Preferred
No
Name
O55U5SW7ZR
Role
alias
Source
itcmdb_public
Preferred
No
Name
O55U5SW7ZR
Role
alias
Source
HERB_v2
Preferred
No
Name
Phellandral
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phellandral
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL220029
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL220029
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-menth-1-en-7-al
Role
alias
Source
HERB_v2
Preferred
No
Name
p-menth-1-en-7-al
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-menth-1-en-7-al
Role
alias
Source
TCMBank
Preferred
No
Name
p-menth-1-en-7-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S)-4-Isopropylcyclohexene-1-Carbaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4S)-4-isopropylcyclohexene-1-carbaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4s)-4-isopropylcyclohexene-1-carbaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Phellandral
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S)-4-isopropyl-1-cyclohexenecarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(4S)-4-propan-2-ylcyclohexene-1-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(-)-Phellandral
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-, (4S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
23963-70-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AEVLWICMAHGAMS-SNVBAGLBSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Phellandral, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27289458
Role
alias
Source
HERB_v2
Preferred
No
Name
SY7FR6623K
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-SY7FR6623K
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Phellandral
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
薰衣草属, 唇形科Lavandula spp. (Lamiaceae)(S)-Phellandral1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-, (R)-21391-98-04-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde4-ISOPROPYLCYCLOHEX-1-ENE-1-CARBALDEHYDE4-Isopropyl-1-cyclohexene-1-carbaldehyde4-Isopropylcyclohexenecarbaldehyde4-[1-Methylethyl]-1-cyclohexene-1-carboxaldehyde4-isopropylcyclohex-1-enecarbaldehyde4-isopropylcyclohexen-1-aldehyde4-propan-2-ylcyclohexene-1-carbaldehydeAC1L3HZ6AC1Q6A4AACMC-20lyncAEVLWICMAHGAMS-UHFFFAOYSA-NAKOS022634915EINECS 244-355-1O55U5SW7ZRSCHEMBL220029p-menth-1-en-7-al(4S)-4-Isopropylcyclohexene-1-Carbaldehyde(-)-Phellandral(4S)-4-isopropyl-1-cyclohexenecarboxaldehyde(4S)-4-propan-2-ylcyclohexene-1-carbaldehyde(S)-(-)-Phellandral1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-, (4S)-23963-70-4AEVLWICMAHGAMS-SNVBAGLBSA-NPhellandral, (S)-Q27289458SY7FR6623KUNII-SY7FR6623Kl-Phellandral
Cross References
Trusted external identifiers retained for this final record.
Cas
21391-98-0
Herb
HBIN039425HBIN010894
Npass
NPC182943NPC90785
Tcmid
17040
Tcmsp
MOL001210
Sym Map
SMIT17158SMIT03661
Pub Chem
8948811842593
Tcmbank
TCMBANKIN044769TCMBANKIN036347
Etcm Ingredient
Phellandral(4S)-4-isopropylcyclohexene-1-carbaldehyde
Itcmdb Generated
ITX-INGREDIENT-AA26886CCAAFITX-INGREDIENT-4FEFBF70873A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3
Mol Wt
152.237
Mol Log P
2.567800000000001
Version
v1,v2
In Ch Ikey
AEVLWICMAHGAMS-UHFFFAOYSA-N
Suppress
0
Tcm Name
薰衣草属, 唇形科
Tcm Name2
Lavandula spp. (Lamiaceae)
Mol2 Path
/TCM_database/2007_3d_all/17054.mol2
Reference
660, 1521
Num Hdonors
0
Drug Likeness
0.556
Num Hacceptors
1
Isomeric Smiles
CC(C)C1CCC(=CC1)C=O
Molecule Weight
152.26
Canonical Smiles
CC(C)C1CCC(=CC1)C=O
Herb Alias Names
21391-98-0p-menth-1-en-7-al4-propan-2-ylcyclohexene-1-carbaldehyde4-Isopropylcyclohexenecarbaldehyde(S)-PhellandralO55U5SW7ZR4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethyl)-4-[1-Methylethyl]-1-cyclohexene-1-carboxaldehyde
Molecular Weight
152.120
Molecular Weight
152.23 g/mol
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.684
Quantitative Estimate Of Drug Likeness（Qed）
0.556