IngredientID 2774
(2s,3s)-2-(4-hydroxy-3,5-dimethoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone
C22H24O8
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
- 2774
- Core Entity Id
- 6271
- Source Entity Count
- 1
- Preferred Name
- (2s,3s)-2-(4-hydroxy-3,5-dimethoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone
- Name En
- Pubchem Id
- 11327496
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC4=C(C(=C3)OC)OCO4
- Molecular Formula
- C22H24O8
- Molecular Weight
- 416.4260
- Inchikey
- PXGBYNPVEFKJGA-CABCVRRESA-N
- Inchi
- InChI=1S/C22H24O8/c1-25-16-6-13(7-17(26-2)20(16)23)5-15-14(10-28-22(15)24)4-12-8-18(27-3)21-19(9-12)29-11-30-21/h6-9,14-15,23H,4-5,10-11H2,1-3H3/t14-,15+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C[C@H]2[C@@H](COC2=O)CC3=CC4=C(C(=C3)OC)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 2.7211
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6890
- 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-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s,3s)-2-(4-hydroxy-3,5-dimethoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-2-(4-hydroxy-3,5-dimethoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s)-2-(4-hydroxy-3,5-dimethoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL524185
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL524185
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL524185
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006695
Npass
NPC668
Tcmid
10014
Pub Chem
11327496
Tcmbank
TCMBANKIN041067
Etcm Ingredient
(2S,3S)-2-(4-Hydroxy-3,5-dimethoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone
Itcmdb Generated
ITX-INGREDIENT-EAB22AC7170B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24O8/c1-25-16-6-13(7-17(26-2)20(16)23)5-15-14(10-28-22(15)24)4-12-8-18(27-3)21-19(9-12)29-11-30-21/h6-9,14-15,23H,4-5,10-11H2,1-3H3/t14-,15+/m1/s1
Mol Wt
416.4260000000002
Smiles
COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC4=C(C(=C3)OC)OCO4
Mol Log P
2.721100000000001
In Ch Ikey
PXGBYNPVEFKJGA-CABCVRRESA-N
Mol2 Path
/TCM_database/2007_3d_all/10015.mol2
Reference
4733
Num Hdonors
1
Drug Likeness
0.689
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C[C@H]2[C@@H](COC2=O)CC3=CC4=C(C(=C3)OC)OCO4
Canonical Smiles
COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC4=C(C(=C3)OC)OCO4
Herb Alias Names
CHEMBL524185
Molecular Weight
446.190
Molecular Formula
C24H30O8
Molecular Formula
C22H24O8
Molecular Formula
C22H24O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.375
Quantitative Estimate Of Drug Likeness（Qed）
0.689