IngredientID 2724
[(2s,3r,4r)-4-(3,4-dimethoxybenzyl)-2-(3,4,5-trimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl(2z)-2-methylbut-2-en-oate
C28H36O8
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2724
- Core Entity Id
- 6215
- Source Entity Count
- 1
- Preferred Name
- [(2s,3r,4r)-4-(3,4-dimethoxybenzyl)-2-(3,4,5-trimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl(2z)-2-methylbut-2-en-oate
- Name En
- Pubchem Id
- 53302376
- Smiles Canonical
- CC=C(C)C(=O)OCC1C(COC1C2=CC(=C(C(=C2)OC)OC)OC)CC3=CC(=C(C=C3)OC)OC
- Molecular Formula
- C28H36O8
- Molecular Weight
- 500.5880
- Inchikey
- TZENRVOKDBSTKN-VDYKWYTQSA-N
- Inchi
- InChI=1S/C28H36O8/c1-8-17(2)28(29)36-16-21-20(11-18-9-10-22(30-3)23(12-18)31-4)15-35-26(21)19-13-24(32-5)27(34-7)25(14-19)33-6/h8-10,12-14,20-21,26H,11,15-16H2,1-7H3/b17-8-/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)OC)CC3=CC(=C(C=C3)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.7854
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.3220
- 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-(3,4,5-trimethoxyphen-yl)-tetrahydrofuran-3-yl]-methyl (2Z)-2-methylbut-2-en-oate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2S,3R,4R)-4-(3,4-Dimethoxybenzyl)-2-(3,4,5-trimethoxyphen-yl)-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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-tetrahydrofuran-3-yl]-methyl(2z)-2-methylbut-2-en-oate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
高山火绒草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO SHAN HUO RONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpine Edelweiss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL3684881
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3684881
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(2S,3R,4R)-4-(3,4-Dimethoxybenzyl)-2-(3,4,5-trimethoxyphen-yl)-tetrahydrofuran-3-yl]-methyl (2Z)-2-methylbut-2-en-oate高山火绒草GAO SHAN HUO RONG CAOAlpine EdelweissSCHEMBL3684881
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006635
Tcmid
6211
Pub Chem
53302376
Tcmbank
TCMBANKIN017355
Etcm Ingredient
[(2S,3R,4R)-4-(3,4-Dimethoxybenzyl)-2-(3,4,5-trimethoxyphen-yl)-tetrahydrofuran-3-yl]-methyl (2Z)-2-methylbut-2-en-oate
Itcmdb Generated
ITX-INGREDIENT-165CC9BBEA6BITX-INGREDIENT-2FA8B1407EB0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36O8/c1-8-17(2)28(29)36-16-21-20(11-18-9-10-22(30-3)23(12-18)31-4)15-35-26(21)19-13-24(32-5)27(34-7)25(14-19)33-6/h8-10,12-14,20-21,26H,11,15-16H2,1-7H3/b17-8-/t20-,21-,26+/m0/s1
Mol Wt
500.5880000000003
Mol Log P
4.785400000000004
In Ch Ikey
TZENRVOKDBSTKN-VDYKWYTQSA-N
Tcm Name
高山火绒草
Tcm Name2
GAO SHAN HUO RONG CAO
Mol2 Path
/TCM_database/2007_3d_all/06212.mol2
Reference
5037
Num Hdonors
0
Tcm Name En
Alpine Edelweiss
Drug Likeness
0.322
Num Hacceptors
8
Isomeric Smiles
C/C=C(/C)\C(=O)OC[C@H]1[C@H](CO[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)CC3=CC(=C(C=C3)OC)OC
Canonical Smiles
CC=C(C)C(=O)OCC1C(COC1C2=CC(=C(C(=C2)OC)OC)OC)CC3=CC(=C(C=C3)OC)OC
Herb Alias Names
SCHEMBL3684881
Molecular Weight
500.240
Molecular Formula
C28H36O8
Molecular Formula
C28H36O8
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.239
Quantitative Estimate Of Drug Likeness（Qed）
0.322