IngredientID 2778
(2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(4-hydroxy-3,5-dimethoxybenzyl)butane-1,4-diol diacetate
C26H32O10
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2778
- Core Entity Id
- 6276
- Source Entity Count
- 1
- Preferred Name
- (2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(4-hydroxy-3,5-dimethoxybenzyl)butane-1,4-diol diacetate
- Name En
- Pubchem Id
- 11202915
- Smiles Canonical
- CC(=O)OCC(CC1=CC2=C(C(=C1)OC)OCO2)C(CC3=CC(=C(C(=C3)OC)O)OC)COC(=O)C
- Molecular Formula
- C26H32O10
- Molecular Weight
- 504.5320
- Inchikey
- FICCPYUKEDKDOE-WOJBJXKFSA-N
- Inchi
- InChI=1S/C26H32O10/c1-15(27)33-12-19(6-17-8-21(30-3)25(29)22(9-17)31-4)20(13-34-16(2)28)7-18-10-23(32-5)26-24(11-18)35-14-36-26/h8-11,19-20,29H,6-7,12-14H2,1-5H3/t19-,20-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@H](CC3=CC(=C(C(=C3)OC)O)OC)COC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2905
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.4310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(4-hydroxy-3,5-dimethoxybenzyl)butane-1,4-diol diacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(4-hydroxy-3,5-dimethoxybenzyl)butane-1,4-diol diacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(4-hydroxy-3,5-dimethoxybenzyl)butane-1,4-diol diacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(4-hydroxy-3,5-dimethoxybenzyl)butane-1,4-diol diacetate
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-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(4-hydroxy-3,5-dimethoxybenzyl)butane-1,4-diol diacetate蒙自草胡椒MENG ZI CAO HU JIAOMengzi Peperomia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006700
Tcmid
14002
Pub Chem
11202915
Tcmbank
TCMBANKIN035045
Etcm Ingredient
(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(4-hydroxy-3,5-dimethoxybenzyl)butane-1,4-diol diacetate
Itcmdb Generated
ITX-INGREDIENT-06AA39E2C242ITX-INGREDIENT-4DFA026871AA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H32O10/c1-15(27)33-12-19(6-17-8-21(30-3)25(29)22(9-17)31-4)20(13-34-16(2)28)7-18-10-23(32-5)26-24(11-18)35-14-36-26/h8-11,19-20,29H,6-7,12-14H2,1-5H3/t19-,20-/m1/s1
Mol Wt
504.5320000000003
Mol Log P
3.290500000000002
In Ch Ikey
FICCPYUKEDKDOE-WOJBJXKFSA-N
Tcm Name
蒙自草胡椒
Tcm Name2
MENG ZI CAO HU JIAO
Mol2 Path
/TCM_database/2007_3d_all/14009.mol2
Reference
4733
Num Hdonors
1
Tcm Name En
Mengzi Peperomia*
Drug Likeness
0.431
Num Hacceptors
10
Isomeric Smiles
CC(=O)OC[C@@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@H](CC3=CC(=C(C(=C3)OC)O)OC)COC(=O)C
Canonical Smiles
CC(=O)OCC(CC1=CC2=C(C(=C1)OC)OCO2)C(CC3=CC(=C(C(=C3)OC)O)OC)COC(=O)C
Molecular Weight
504.200
Molecular Formula
C26H32O10
Molecular Formula
C26H32O10
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.152
Quantitative Estimate Of Drug Likeness（Qed）
0.431