ITCMDBv1
IngredientID 2776

(2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(3,4,5-trimethoxybenzyl)butane-1,4-diol diacetate

C27H34O10

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2776
Core Entity Id
6274
Source Entity Count
1
Preferred Name
(2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(3,4,5-trimethoxybenzyl)butane-1,4-diol diacetate
Name En
Pubchem Id
11386796
Smiles Canonical
CC(=O)OCC(CC1=CC2=C(C(=C1)OC)OCO2)C(CC3=CC(=C(C(=C3)OC)OC)OC)COC(=O)C
Molecular Formula
C27H34O10
Molecular Weight
518.5590
Inchikey
GDCMUMBNRKFFLI-NHCUHLMSSA-N
Inchi
InChI=1S/C27H34O10/c1-16(28)34-13-20(7-18-9-22(30-3)26(33-6)23(10-18)31-4)21(14-35-17(2)29)8-19-11-24(32-5)27-25(12-19)36-15-37-27/h9-12,20-21H,7-8,13-15H2,1-6H3/t20-,21-/m1/s1
Isomeric Smiles
CC(=O)OC[C@@H](CC1=CC2=C(C(=C1)OC)OCO2)[C@H](CC3=CC(=C(C(=C3)OC)OC)OC)COC(=O)C
Cas Id
Ob Score
Mol Logp
3.5935
Num H Donors
0
Num H Acceptors
10
Num Rotatable Bonds
13
Drug Likeness
0.3650
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-(3,4,5-tri-methoxybenzyl)butane-1,4-diol diacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4,5-tri-methoxybenzyl)butane-1,4-diol diacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(3,4,5-trimethoxybenzyl)butane-1,4-diol diacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3s)-2-(5-methoxy-3,4-methylenedioxy-benzyl)-3-(3,4,5-trimethoxybenzyl)butane-1,4-diol diacetate
Role
preferred
Source
HERB_v2
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-(3,4,5-tri-methoxybenzyl)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
HBIN006698
Tcmid
14004
Pub Chem
11386796
Tcmbank
TCMBANKIN014629
Etcm Ingredient
(2S,3S)-2-(5-Methoxy-3,4-methylenedioxybenzyl)-3-(3,4,5-tri-methoxybenzyl)butane-1,4-diol diacetate
Itcmdb Generated
ITX-INGREDIENT-A4DE51D775A1ITX-INGREDIENT-E11A11795E73

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H34O10/c1-16(28)34-13-20(7-18-9-22(30-3)26(33-6)23(10-18)31-4)21(14-35-17(2)29)8-19-11-24(32-5)27-25(12-19)36-15-37-27/h9-12,20-21H,7-8,13-15H2,1-6H3/t20-,21-/m1/s1
Mol Wt
518.5590000000003
Mol Log P
3.593500000000002
In Ch Ikey
GDCMUMBNRKFFLI-NHCUHLMSSA-N
Tcm Name
蒙自草胡椒
Tcm Name2
MENG ZI CAO HU JIAO
Mol2 Path
/TCM_database/2007_3d_all/14011.mol2
Reference
4733
Num Hdonors
0
Tcm Name En
Mengzi Peperomia*
Drug Likeness
0.365
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)OC)OC)COC(=O)C
Canonical Smiles
CC(=O)OCC(CC1=CC2=C(C(=C1)OC)OCO2)C(CC3=CC(=C(C(=C3)OC)OC)OC)COC(=O)C
Molecular Weight
518.220
Molecular Formula
C27H34O10
Molecular Formula
C27H34O10
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.096
Quantitative Estimate Of Drug Likeness（Qed）
0.365