IngredientID 2775
(2s,3s)-2-(4-hydroxy-3-methoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone
C21H22O7
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
- 2775
- Core Entity Id
- 6272
- Source Entity Count
- 1
- Preferred Name
- (2s,3s)-2-(4-hydroxy-3-methoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone
- Name En
- Pubchem Id
- 11429099
- Smiles Canonical
- COC1=CC(=CC2=C1OCO2)CC3COC(=O)C3CC4=CC(=C(C=C4)O)OC
- Molecular Formula
- C21H22O7
- Molecular Weight
- 386.4000
- Inchikey
- FZFUSCRYZHVQNP-CABCVRRESA-N
- Inchi
- InChI=1S/C21H22O7/c1-24-17-7-12(3-4-16(17)22)6-15-14(10-26-21(15)23)5-13-8-18(25-2)20-19(9-13)27-11-28-20/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1OCO2)C[C@@H]3COC(=O)[C@H]3CC4=CC(=C(C=C4)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7125
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7640
- 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-methoxybenzyl)-3-(5-methoxy-3,4-me-thylenedioxybenzyl)butyrolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s,3s)-2-(4-hydroxy-3-methoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-2-(4-hydroxy-3-methoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s)-2-(4-hydroxy-3-methoxybenzyl)-3-(5-methoxy-3,4-methylenedioxybenzyl)butyrolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL491365
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL491365
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S)-2-(4-Hydroxy-3-methoxybenzyl)-3-(5-methoxy-3,4-me-thylenedioxybenzyl)butyrolactoneCHEMBL491365
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006696
Npass
NPC216223
Tcmid
10387
Pub Chem
11429099
Tcmbank
TCMBANKIN002786
Etcm Ingredient
(2S,3S)-2-(4-Hydroxy-3-methoxybenzyl)-3-(5-methoxy-3,4-me-thylenedioxybenzyl)butyrolactone
Itcmdb Generated
ITX-INGREDIENT-6438500675FB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O7/c1-24-17-7-12(3-4-16(17)22)6-15-14(10-26-21(15)23)5-13-8-18(25-2)20-19(9-13)27-11-28-20/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m1/s1
Mol Wt
386.4000000000001
Smiles
COC1=CC(=CC2=C1OCO2)CC3COC(=O)C3CC4=CC(=C(C=C4)O)OC
Mol Log P
2.7125
In Ch Ikey
FZFUSCRYZHVQNP-CABCVRRESA-N
Num Hdonors
1
Drug Likeness
0.764
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC2=C1OCO2)C[C@@H]3COC(=O)[C@H]3CC4=CC(=C(C=C4)O)OC
Canonical Smiles
COC1=CC(=CC2=C1OCO2)CC3COC(=O)C3CC4=CC(=C(C=C4)O)OC
Herb Alias Names
CHEMBL491365
Molecular Weight
386.140
Molecular Formula
C21H22O7
Molecular Formula
C21H22O7
Molecular Formula
C21H22O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.706
Quantitative Estimate Of Drug Likeness（Qed）
0.764