ITCMDBv1
IngredientID 2725

[(2s,3r,4r)-4-(3,4-dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl(2z)-2-methylbut-2-en-oate

C27H34O7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2725
Core Entity Id
6216
Source Entity Count
1
Preferred Name
[(2s,3r,4r)-4-(3,4-dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl(2z)-2-methylbut-2-en-oate
Name En
Pubchem Id
10367451
Smiles Canonical
CC=C(C)C(=O)OCC1C(COC1C2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC
Molecular Formula
C27H34O7
Molecular Weight
470.5620
Inchikey
ZODXGUUEHGOUMO-HRPHUONDSA-N
Inchi
InChI=1S/C27H34O7/c1-7-17(2)27(28)34-16-21-20(12-18-8-10-22(29-3)24(13-18)31-5)15-33-26(21)19-9-11-23(30-4)25(14-19)32-6/h7-11,13-14,20-21,26H,12,15-16H2,1-6H3/b17-7-/t20-,21-,26+/m0/s1
Isomeric Smiles
C/C=C(/C)\C(=O)OC[C@H]1[C@H](CO[C@@H]1C2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC
Cas Id
Ob Score
Mol Logp
4.7768
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
10
Drug Likeness
0.3660
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
[(2S,3R,4R)-4-(3,4-Dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl(2Z)-2-methylbut-2-en-oate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2s,3r,4r)-4-(3,4-dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl(2z)-2-methylbut-2-en-oate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2s,3r,4r)-4-(3,4-dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl(2z)-2-methylbut-2-en-oate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(2s,3r,4r)-4-(3,4-dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl(2z)-2-methylbut-2-en-oate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL3982897
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3982897
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leoligin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leoligin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2233310
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2233310
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2s,3r,4r)-4-(3,4-dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl (2z)-2-methylbut-2-en-oate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2s,3r,4r)-4-(3,4-dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl (2z)-2-methylbut-2-en-oate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL3982897LeoliginSCHEMBL2233310[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (Z)-2-methylbut-2-enoate[(2s,3r,4r)-4-(3,4-dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl (2z)-2-methylbut-2-en-oate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006636
Npass
NPC40094
Tcmid
6210
Pub Chem
10367451
Tcmbank
TCMBANKIN016358
Etcm Ingredient
[(2S,3R,4R)-4-(3,4-Dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl(2Z)-2-methylbut-2-en-oate
Itcmdb Generated
ITX-INGREDIENT-7DFEDE79D174

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H34O7/c1-7-17(2)27(28)34-16-21-20(12-18-8-10-22(29-3)24(13-18)31-5)15-33-26(21)19-9-11-23(30-4)25(14-19)32-6/h7-11,13-14,20-21,26H,12,15-16H2,1-6H3/b17-7-/t20-,21-,26+/m0/s1
Mol Wt
470.5620000000003
Smiles
CC=C(C)C(=O)OCC1C(COC1C2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC
Mol Log P
4.776800000000004
In Ch Ikey
ZODXGUUEHGOUMO-HRPHUONDSA-N
Num Hdonors
0
Drug Likeness
0.366
Num Hacceptors
7
Isomeric Smiles
C/C=C(/C)\C(=O)OC[C@H]1[C@H](CO[C@@H]1C2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC
Canonical Smiles
CC=C(C)C(=O)OCC1C(COC1C2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC
Herb Alias Names
LeoliginSCHEMBL2233310CHEMBL3982897[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (Z)-2-methylbut-2-enoate[(2s,3r,4r)-4-(3,4-dimethoxybenzyl)-2-(3,4-dimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl (2z)-2-methylbut-2-en-oate
Molecular Weight
470.230
Molecular Weight
470.6 g/mol
Molecular Formula
C27H34O7
Molecular Formula
C27H34O7
Molecular Formula
C27H34O7
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.231
Quantitative Estimate Of Drug Likeness（Qed）
0.366