IngredientID 2771
(2s,3s)-2,3-bis(5-methoxy-3,4-methylenedioxy-benzyl)-butane-1,4-diol monoacetate
C24H28O9
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2771
- Core Entity Id
- 6268
- Source Entity Count
- 1
- Preferred Name
- (2s,3s)-2,3-bis(5-methoxy-3,4-methylenedioxy-benzyl)-butane-1,4-diol monoacetate
- Name En
- Pubchem Id
- 11751531
- Smiles Canonical
- CC(=O)OCC(CC1=CC2=C(C(=C1)OC)OCO2)C(CC3=CC4=C(C(=C3)OC)OCO4)CO
- Molecular Formula
- C24H28O9
- Molecular Weight
- 460.4790
- Inchikey
- IJISVGYVFGPMGF-QZTJIDSGSA-N
- Inchi
- InChI=1S/C24H28O9/c1-14(26)29-11-18(5-16-7-20(28-3)24-22(9-16)31-13-33-24)17(10-25)4-15-6-19(27-2)23-21(8-15)30-12-32-23/h6-9,17-18,25H,4-5,10-13H2,1-3H3/t17-,18-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@H](CC3=CC4=C(C(=C3)OC)OCO4)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.7342
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.5360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3S)-2,3-Bis(5-methoxy-3,4-methylenedioxybenzyl)-butane-1,4-diol monoacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3S)-2,3-Bis(5-methoxy-3,4-methylenedioxybenzyl)-butane-1,4-diol monoacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s)-2,3-bis(5-methoxy-3,4-methylenedioxy-benzyl)-butane-1,4-diol monoacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-2,3-bis(5-methoxy-3,4-methylenedioxy-benzyl)-butane-1,4-diol monoacetate
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
Aliases
Additional names normalized into the restored final schema.
(2S,3S)-2,3-Bis(5-methoxy-3,4-methylenedioxybenzyl)-butane-1,4-diol monoacetate蒙自草胡椒MENG ZI CAO HU JIAOMengzi Peperomia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006692
Tcmid
2482
Pub Chem
11751531
Tcmbank
TCMBANKIN006494
Etcm Ingredient
(2S,3S)-2,3-Bis(5-methoxy-3,4-methylenedioxybenzyl)-butane-1,4-diol monoacetate
Itcmdb Generated
ITX-INGREDIENT-17FB256E5890ITX-INGREDIENT-6AF2FFB571EA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H28O9/c1-14(26)29-11-18(5-16-7-20(28-3)24-22(9-16)31-13-33-24)17(10-25)4-15-6-19(27-2)23-21(8-15)30-12-32-23/h6-9,17-18,25H,4-5,10-13H2,1-3H3/t17-,18-/m1/s1
Mol Wt
460.4790000000003
Mol Log P
2.734200000000001
In Ch Ikey
IJISVGYVFGPMGF-QZTJIDSGSA-N
Tcm Name
蒙自草胡椒
Tcm Name2
MENG ZI CAO HU JIAO
Mol2 Path
/TCM_database/2007_3d_all/02482.mol2
Reference
4733
Num Hdonors
1
Tcm Name En
Mengzi Peperomia*
Drug Likeness
0.536
Num Hacceptors
9
Isomeric Smiles
CC(=O)OC[C@@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@H](CC3=CC4=C(C(=C3)OC)OCO4)CO
Canonical Smiles
CC(=O)OCC(CC1=CC2=C(C(=C1)OC)OCO2)C(CC3=CC4=C(C(=C3)OC)OCO4)CO
Molecular Weight
460.170
Molecular Formula
C24H28O9
Molecular Formula
C24H28O9
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.217
Quantitative Estimate Of Drug Likeness（Qed）
0.536