IngredientID 2773
(2s,3s)-2-(4-hydroxy-3,5-dimethoxybenzyl)-3-(3,4-methylenedioxybenzyl)butyrolactone
C21H22O7
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2773
- Core Entity Id
- 6270
- Source Entity Count
- 1
- Preferred Name
- (2s,3s)-2-(4-hydroxy-3,5-dimethoxybenzyl)-3-(3,4-methylenedioxybenzyl)butyrolactone
- Name En
- Pubchem Id
- 11176633
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4
- Molecular Formula
- C21H22O7
- Molecular Weight
- 386.4000
- Inchikey
- DZBHCHXEAGTVGF-CABCVRRESA-N
- Inchi
- InChI=1S/C21H22O7/c1-24-18-8-13(9-19(25-2)20(18)22)6-15-14(10-26-21(15)23)5-12-3-4-16-17(7-12)28-11-27-16/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C[C@H]2[C@@H](COC2=O)CC3=CC4=C(C=C3)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 2.7125
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3S)-2-(4-Hydroxy-3,5-dimethoxybenzyl)-3-(3,4-methylene-dioxybenzyl)butyrolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S)-2-(4-Hydroxy-3,5-dimethoxybenzyl)-3-(3,4-methylene-dioxybenzyl)butyrolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s,3s)-2-(4-hydroxy-3,5-dimethoxybenzyl)-3-(3,4-methylenedioxybenzyl)butyrolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-2-(4-hydroxy-3,5-dimethoxybenzyl)-3-(3,4-methylenedioxybenzyl)butyrolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蒙自草胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MENG ZI CAO HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mengzi Peperomia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL522851
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL522851
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S)-2-(4-Hydroxy-3,5-dimethoxybenzyl)-3-(3,4-methylene-dioxybenzyl)butyrolactone蒙自草胡椒MENG ZI CAO HU JIAOMengzi Peperomia*CHEMBL522851
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006694
Npass
NPC145569
Tcmid
10015
Pub Chem
11176633
Tcmbank
TCMBANKIN007055
Etcm Ingredient
(2S,3S)-2-(4-Hydroxy-3,5-dimethoxybenzyl)-3-(3,4-methylene-dioxybenzyl)butyrolactone
Itcmdb Generated
ITX-INGREDIENT-55A3DC1859CFITX-INGREDIENT-D93185A4B06C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O7/c1-24-18-8-13(9-19(25-2)20(18)22)6-15-14(10-26-21(15)23)5-12-3-4-16-17(7-12)28-11-27-16/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m1/s1
Mol Wt
386.4000000000001
Mol Log P
2.7125
In Ch Ikey
DZBHCHXEAGTVGF-CABCVRRESA-N
Tcm Name
蒙自草胡椒
Tcm Name2
MENG ZI CAO HU JIAO
Mol2 Path
/TCM_database/2007_3d_all/10016.mol2
Reference
4733
Num Hdonors
1
Tcm Name En
Mengzi Peperomia*
Drug Likeness
0.764
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C[C@H]2[C@@H](COC2=O)CC3=CC4=C(C=C3)OCO4
Canonical Smiles
COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4
Herb Alias Names
CHEMBL522851
Molecular Weight
416.180
Molecular Formula
C23H28O7
Molecular Formula
C21H22O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.497
Quantitative Estimate Of Drug Likeness（Qed）
0.764