ITCMDBv1
IngredientID 4308

(3e,4r)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one

C22H22O7

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4308
Core Entity Id
7976
Source Entity Count
1
Preferred Name
(3e,4r)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
Name En
Pubchem Id
11165431
Smiles Canonical
COC1=CC(=CC(=C1OC)OC)C=C2C(COC2=O)CC3=CC4=C(C=C3)OCO4
Molecular Formula
C22H22O7
Molecular Weight
398.4110
Inchikey
CJLVKDPRUXBTJQ-PLWLOYALSA-N
Inchi
InChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7+/t15-/m0/s1
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)/C=C/2\[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4
Cas Id
Ob Score
51.7786
Mol Logp
3.2402
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
6
Drug Likeness
0.5460
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3E,4R)-4-(1,3-Benzodioxol-5-Ylmethyl)-3-[(3,4,5-Trimethoxyphenyl)Methylidene]Oxolan-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3E,4R)-4-(1,3-Benzodioxol-5-Ylmethyl)-3-[(3,4,5-Trimethoxyphenyl)Methylidene]Oxolan-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3e,4r)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3e,4r)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzylidene)tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylene]-2-tetrahydrofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylene]tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12798380
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12798380
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzylidene)tetrahydrofuran-2-one(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylene]-2-tetrahydrofuranone(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylene]tetrahydrofuran-2-oneSCHEMBL12798380

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008449
Npass
NPC21430
Tcmid
1280
Tcmsp
MOL008456
Sym Map
SMIT09746
Pub Chem
11165431
Tcmbank
TCMBANKIN014848TCMBANKIN061770

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7+/t15-/m0/s1
Mol Wt
398.4110000000002
Smiles
COC1=CC(=CC(=C1OC)OC)C=C2C(COC2=O)CC3=CC4=C(C=C3)OCO4
Mol Log P
3.240200000000002
Version
v1,v2
In Ch Ikey
CJLVKDPRUXBTJQ-PLWLOYALSA-N
Ob Score
51.7785637951.77856451.779
Suppress
0
Num Hdonors
0
Drug Likeness
0.546
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)/C=C/2\[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4
Molecule Weight
398.44
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C=C2C(COC2=O)CC3=CC4=C(C=C3)OCO4
Herb Alias Names
SCHEMBL12798380
Molecular Weight
398.4 g/mol398.44
Molecular Formula
C22H22O7
Molecular Formula
C22H22O7
Num Rotatable Bonds
6