Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13259
- Core Entity Id
- 17905
- Source Entity Count
- 1
- Preferred Name
- Butyl tiglate
- Name En
- Pubchem Id
- 5352450
- Smiles Canonical
- CCCCOC(=O)C(=CC)C
- Molecular Formula
- C9H16O2
- Molecular Weight
- 156.2250
- Inchikey
- RBGFLIOXJWFKKX-VMPITWQZSA-N
- Inchi
- InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5+
- Isomeric Smiles
- CCCCOC(=O)/C(=C/C)/C
- Cas Id
- 7785-66-2
- Ob Score
- 54.1639
- Mol Logp
- 2.2959
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butyl Tiglate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Butyl Tiglate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butyl tiglate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butyl tiglate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Butyl tiglate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butyl tiglate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-2-methylbut-2-enoic acid butyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, butyl ester, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, butyl ester, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenoic acid,2-methyl-, butyl ester, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid,2-methyl-, butyl ester, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7785-66-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7785-66-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7785-66-2
Role
alias
Source
TCMBank
Preferred
No
Name
7VD4CT8NDW
Role
alias
Source
itcmdb_public
Preferred
No
Name
7VD4CT8NDW
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-33792
Role
alias
Source
TCMBank
Preferred
No
Name
BUTYL 2-METHYLCROTONATE
Role
alias
Source
HERB_v2
Preferred
No
Name
BUTYL 2-METHYLCROTONATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyl 2-methyl-2-butenoate
Role
alias
Source
TCMBank
Preferred
No
Name
Butyl 2-methylcrotonate (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 232-086-2
Role
alias
Source
TCMBank
Preferred
No
Name
Tiglic acid n-butyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Tiglic acid n-butyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
butyl (2E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
butyl (2E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
butyl (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
butyl (E)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
butyl (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Butyl tiglate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Butyl tiglate
Role
alias
Source
TCMBank
Preferred
No
Name
n-Butyl tiglate
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-butyl angelate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-butyl angelate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Butenoic acid, 2-methyl-, butyl ester, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
ANGELIC ACID, BUTYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
Angelic acid n-butyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyl 2-methylcrotonate (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl angelate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyl(Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 232-084-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
LD3H7EW728
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-BUTYLANGELATE
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-2-methylbut-2-enoic acid butyl ester2-Butenoic acid, 2-methyl-, butyl ester, (2E)-2-Butenoic acid, 2-methyl-, butyl ester, (E)-2-Butenoic acid,2-methyl-, butyl ester, (2E)-7785-66-27VD4CT8NDWAI3-33792BUTYL 2-METHYLCROTONATEButyl 2-methyl-2-butenoateButyl 2-methylcrotonate (E)-EINECS 232-086-2Tiglic acid n-butyl esterbutyl (2E)-2-methylbut-2-enoatebutyl (E)-2-methylbut-2-enoaten-Butyl tiglateN-butyl angelate2-Butenoic acid, 2-methyl-, butyl ester, (Z)-ANGELIC ACID, BUTYL ESTERAngelic acid n-butyl esterButyl 2-methylcrotonate (Z)-Butyl angelateButyl(Z)-2-methylbut-2-enoateEINECS 232-084-1LD3H7EW728N-BUTYLANGELATE
Cross References
Trusted external identifiers retained for this final record.
Cas
7785-66-2
Herb
HBIN019150HBIN036443
Tcmsp
MOL010117
Sym Map
SMIT11188
Tcm Id
2413
Pub Chem
53524505364789
Tcmbank
TCMBANKIN006403TCMBANKIN011685
Etcm Ingredient
Butyl tiglate
Itcmdb Generated
ITX-INGREDIENT-57332E082C02
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5+
Mol Wt
156.225
Cas Id
7785-66-2
Smiles
CCCCOC(=O)C(=CC)C
Mol Log P
2.2959
Version
v1,v2
In Ch Ikey
RBGFLIOXJWFKKX-VMPITWQZSA-N
Ob Score
54.16390954.1639090354.164
Suppress
0
Num Hdonors
0
Drug Likeness
0.354
Num Hacceptors
2
Isomeric Smiles
CCCCOC(=O)/C(=C/C)/C
Molecule Weight
156.25
Canonical Smiles
CCCCOC(=O)C(=CC)C
Herb Alias Names
7785-66-2n-Butyl tiglatebutyl (E)-2-methylbut-2-enoate2-Butenoic acid,2-methyl-, butyl ester, (2E)-butyl (2E)-2-methylbut-2-enoate7VD4CT8NDWTiglic acid n-butyl esterBUTYL 2-METHYLCROTONATEN-BUTYLTIGLATE
Molecular Weight
156.120
Molecular Weight
156.22
Molecular Formula
C9H16O2
Molecular Formula
C9H16O2
Molecular Formula
C9H16O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.354