IngredientID 2772
(2s,3s)-2,3-bis(5-methoxy-3,4-methylene-dioxybenzyl)-butyrolactone
C22H22O8
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2772
- Core Entity Id
- 6269
- Source Entity Count
- 1
- Preferred Name
- (2s,3s)-2,3-bis(5-methoxy-3,4-methylene-dioxybenzyl)-butyrolactone
- Name En
- Pubchem Id
- 11154204
- Smiles Canonical
- COC1=CC(=CC2=C1OCO2)CC3COC(=O)C3CC4=CC5=C(C(=C4)OC)OCO5
- Molecular Formula
- C22H22O8
- Molecular Weight
- 414.4100
- Inchikey
- SPICWNPCROOQRU-CABCVRRESA-N
- Inchi
- InChI=1S/C22H22O8/c1-24-16-5-12(7-18-20(16)29-10-27-18)3-14-9-26-22(23)15(14)4-13-6-17(25-2)21-19(8-13)28-11-30-21/h5-8,14-15H,3-4,9-11H2,1-2H3/t14-,15+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1OCO2)C[C@@H]3COC(=O)[C@H]3CC4=CC5=C(C(=C4)OC)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 2.7356
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6680
- 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)-butyro-lactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s,3s)-2,3-bis(5-methoxy-3,4-methylene-dioxybenzyl)-butyrolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s)-2,3-bis(5-methoxy-3,4-methylene-dioxybenzyl)-butyrolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-2,3-bis(5-methoxy-3,4-methylene-dioxybenzyl)-butyrolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL491694
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL491694
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S)-2,3-Bis(5-methoxy-3,4-methylenedioxybenzyl)-butyro-lactoneCHEMBL491694
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006693
Npass
NPC92693
Tcmid
2483
Pub Chem
11154204
Tcmbank
TCMBANKIN008078
Etcm Ingredient
(2S,3S)-2,3-Bis(5-methoxy-3,4-methylenedioxybenzyl)-butyro-lactone
Itcmdb Generated
ITX-INGREDIENT-A163415B65A3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22O8/c1-24-16-5-12(7-18-20(16)29-10-27-18)3-14-9-26-22(23)15(14)4-13-6-17(25-2)21-19(8-13)28-11-30-21/h5-8,14-15H,3-4,9-11H2,1-2H3/t14-,15+/m1/s1
Mol Wt
414.4100000000002
Smiles
COC1=CC(=CC2=C1OCO2)CC3COC(=O)C3CC4=CC5=C(C(=C4)OC)OCO5
Mol Log P
2.735600000000001
In Ch Ikey
SPICWNPCROOQRU-CABCVRRESA-N
Num Hdonors
0
Drug Likeness
0.668
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC2=C1OCO2)C[C@@H]3COC(=O)[C@H]3CC4=CC5=C(C(=C4)OC)OCO5
Canonical Smiles
COC1=CC(=CC2=C1OCO2)CC3COC(=O)C3CC4=CC5=C(C(=C4)OC)OCO5
Herb Alias Names
CHEMBL491694
Molecular Weight
414.130
Molecular Formula
C22H22O8
Molecular Formula
C22H22O8
Molecular Formula
C22H22O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.604
Quantitative Estimate Of Drug Likeness（Qed）
0.668