ITCMDBv1
IngredientID 17734

(e)-3-(3,4-dimethoxypheny l)-2-propen-1-yl(z)-2-[(z)-2-methyl-2-butenoyloxymethyl]butenoate

C21H26O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17734
Core Entity Id
22884
Source Entity Count
1
Preferred Name
(e)-3-(3,4-dimethoxypheny l)-2-propen-1-yl(z)-2-[(z)-2-methyl-2-butenoyloxymethyl]butenoate
Name En
Pubchem Id
6440313
Smiles Canonical
CC=C(C)C(=O)OCC(=CC)C(=O)OCC=CC1=CC(=C(C=C1)OC)OC
Molecular Formula
C21H26O6
Molecular Weight
374.4330
Inchikey
SMFMXIFWUMPOHW-AHYOAEHOSA-N
Inchi
InChI=1S/C21H26O6/c1-6-15(3)20(22)27-14-17(7-2)21(23)26-12-8-9-16-10-11-18(24-4)19(13-16)25-5/h6-11,13H,12,14H2,1-5H3/b9-8+,15-6+,17-7-
Isomeric Smiles
C/C=C(\C)/C(=O)OC/C(=C/C)/C(=O)OC/C=C/C1=CC(=C(C=C1)OC)OC
Cas Id
Ob Score
Mol Logp
3.7159
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
9
Drug Likeness
0.4850
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(e)-3-(3,4-dimethoxypheny l)-2-propen-1-yl(z)-2-[(z)-2-methyl-2-butenoyloxymethyl]butenoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-3-(3,4-dimethoxypheny l)-2-propen-1-yl(z)-2-[(z)-2-methyl-2-butenoyloxymethyl]butenoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-3-(3,4-dimethoxypheny l)-2-propen-1-yl(z)-2-[(z)-2-methyl-2-butenoyloxymethyl]butenoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
161928-84-3
Role
alias
Source
HERB_v2
Preferred
No
Name
161928-84-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (2Z)-2-((((2E)-3-(3,4-dimethoxyphenyl)-2-propenyl)oxy)carbonyl)-2-butenyl ester, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (2Z)-2-((((2E)-3-(3,4-dimethoxyphenyl)-2-propenyl)oxy)carbonyl)-2-butenyl ester, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735643
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735643
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-006990
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound NP-006990
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] (Z)-2-[[(E)-2-methylbut-2-eno yl]oxymethyl]but-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

161928-84-32-Butenoic acid, 2-methyl-, (2Z)-2-((((2E)-3-(3,4-dimethoxyphenyl)-2-propenyl)oxy)carbonyl)-2-butenyl ester, (2Z)-AKOS040735643Compound NP-006990[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] (Z)-2-[[(E)-2-methylbut-2-eno yl]oxymethyl]but-2-enoate[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024663
Tcmid
6287
Pub Chem
6440313
Tcmbank
TCMBANKIN004054

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H26O6/c1-6-15(3)20(22)27-14-17(7-2)21(23)26-12-8-9-16-10-11-18(24-4)19(13-16)25-5/h6-11,13H,12,14H2,1-5H3/b9-8+,15-6+,17-7-
Mol Wt
374.4330000000001
Smiles
CC=C(C)C(=O)OCC(=CC)C(=O)OCC=CC1=CC(=C(C=C1)OC)OC
Mol Log P
3.715900000000002
In Ch Ikey
SMFMXIFWUMPOHW-AHYOAEHOSA-N
Num Hdonors
0
Drug Likeness
0.485
Num Hacceptors
6
Isomeric Smiles
C/C=C(\C)/C(=O)OC/C(=C/C)/C(=O)OC/C=C/C1=CC(=C(C=C1)OC)OC
Canonical Smiles
CC=C(C)C(=O)OCC(=CC)C(=O)OCC=CC1=CC(=C(C=C1)OC)OC
Herb Alias Names
161928-84-3[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] (Z)-2-[[(E)-2-methylbut-2-eno yl]oxymethyl]but-2-enoateCompound NP-006990AKOS0407356432-Butenoic acid, 2-methyl-, (2Z)-2-((((2E)-3-(3,4-dimethoxyphenyl)-2-propenyl)oxy)carbonyl)-2-butenyl ester, (2Z)-
Molecular Formula
C21H26O6
Molecular Formula
C21H26O6
Num Rotatable Bonds
9