Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2828
- Core Entity Id
- 6332
- Source Entity Count
- 1
- Preferred Name
- (2s)-5,7-dimethoxy-3',4'-methylenedioxyflava-none
- Name En
- Pubchem Id
- 10336604
- Smiles Canonical
- COC1=CC2=C(C(=O)CC(O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC
- Molecular Formula
- C18H16O6
- Molecular Weight
- 328.3200
- Inchikey
- MBVOWARNXXLUSL-AWEZNQCLSA-N
- Inchi
- InChI=1S/C18H16O6/c1-20-11-6-16(21-2)18-12(19)8-14(24-17(18)7-11)10-3-4-13-15(5-10)23-9-22-13/h3-7,14H,8-9H2,1-2H3/t14-/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.1390
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-5,7-Dimethoxy-3',4'-methylenedioxyflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-5,7-dimethoxy-3',4'-methylenedioxyflava-none
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-5,7-dimethoxy-3',4'-methylenedioxyflava-none
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-5,7-dimethoxy-3',4'-methylenedioxyflava-none
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-Dimethoxy-3',4'-methylenedioxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-Dimethoxy-3',4'-methylenedioxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
610770-50-8
Role
alias
Source
HERB_v2
Preferred
No
Name
610770-50-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12140597
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12140597
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22498762
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22498762
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-5,7-Dimethoxy-3',4'-methylenedioxyflavanone(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one610770-50-8LMPK12140597SCHEMBL22498762
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006762
Npass
NPC204868
Tcmid
6262
Pub Chem
10336604
Tcmbank
TCMBANKIN034104
Etcm Ingredient
(2S)-5,7-Dimethoxy-3',4'-methylenedioxyflavanone
Itcmdb Generated
ITX-INGREDIENT-DE470895858C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H16O6/c1-20-11-6-16(21-2)18-12(19)8-14(24-17(18)7-11)10-3-4-13-15(5-10)23-9-22-13/h3-7,14H,8-9H2,1-2H3/t14-/m0/s1
Mol Wt
328.3200000000001
Smiles
COC1=CC2=C(C(=O)CC(O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC
Mol Log P
3.139000000000001
In Ch Ikey
MBVOWARNXXLUSL-AWEZNQCLSA-N
Num Hdonors
0
Drug Likeness
0.862
Num Hacceptors
6
Isomeric Smiles
COC1=CC2=C(C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC
Canonical Smiles
COC1=CC2=C(C(=O)CC(O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC
Herb Alias Names
(2S)-5,7-Dimethoxy-3',4'-methylenedioxyflavanoneSCHEMBL22498762LMPK12140597(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one610770-50-8
Molecular Weight
328.090
Molecular Weight
328.3 g/mol
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.710
Quantitative Estimate Of Drug Likeness（Qed）
0.862