IngredientID 2830
(2s)-5,7-dimethoxy-8-(2s-hydroxy-3-methyl-3-butenyl)-3',4'-methylenedioxyflavanone
C23H24O7
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2830
- Core Entity Id
- 6334
- Source Entity Count
- 1
- Preferred Name
- (2s)-5,7-dimethoxy-8-(2s-hydroxy-3-methyl-3-butenyl)-3',4'-methylenedioxyflavanone
- Name En
- Pubchem Id
- 10905721
- Smiles Canonical
- CC(=C)C(CC1=C2C(=C(C=C1OC)OC)C(=O)CC(O2)C3=CC4=C(C=C3)OCO4)O
- Molecular Formula
- C23H24O7
- Molecular Weight
- 412.4380
- Inchikey
- HEQLSVWMTJXPGS-YJBOKZPZSA-N
- Inchi
- InChI=1S/C23H24O7/c1-12(2)15(24)8-14-19(26-3)10-21(27-4)22-16(25)9-18(30-23(14)22)13-5-6-17-20(7-13)29-11-28-17/h5-7,10,15,18,24H,1,8-9,11H2,2-4H3/t15-,18-/m0/s1
- Isomeric Smiles
- CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6185
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-5,7-Dimethoxy-8-(2S-hydroxy-3-methyl-3-butenyl)-3',4'-methylenedioxyflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-5,7-dimethoxy-8-(2s-hydroxy-3-methyl-3-butenyl)-3',4'-methylenedioxyflavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-5,7-dimethoxy-8-(2s-hydroxy-3-methyl-3-butenyl)-3',4'-methylenedioxyflavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-5,7-dimethoxy-8-(2s-hydroxy-3-methyl-3-butenyl)-3',4'-methylenedioxyflavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-2-(1,3-benzodioxol-5-yl)-8-((2S)-2-hydroxy-3-methylbut-3-en-1-yl)-5,7-dimethoxy-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-5,7-dimethoxy-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65796
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65796
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509889
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509889
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134286
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134286
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-(1,3-benzodioxol-5-yl)-8-((2S)-2-hydroxy-3-methylbut-3-en-1-yl)-5,7-dimethoxy-2,3-dihydro-4H-chromen-4-one(2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-5,7-dimethoxy-2,3-dihydro-4H-chromen-4-one(2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxy-2,3-dihydrochromen-4-oneCHEBI:65796CHEMBL509889Q27134286
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006764
Npass
NPC125991
Tcmid
6246
Pub Chem
10905721
Tcmbank
TCMBANKIN049331
Etcm Ingredient
(2S)-5,7-Dimethoxy-8-(2S-hydroxy-3-methyl-3-butenyl)-3',4'-methylenedioxyflavanone
Itcmdb Generated
ITX-INGREDIENT-571EA76E5AAE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H24O7/c1-12(2)15(24)8-14-19(26-3)10-21(27-4)22-16(25)9-18(30-23(14)22)13-5-6-17-20(7-13)29-11-28-17/h5-7,10,15,18,24H,1,8-9,11H2,2-4H3/t15-,18-/m0/s1
Mol Wt
412.4380000000002
Smiles
CC(=C)C(CC1=C2C(=C(C=C1OC)OC)C(=O)CC(O2)C3=CC4=C(C=C3)OCO4)O
Mol Log P
3.618500000000003
In Ch Ikey
HEQLSVWMTJXPGS-YJBOKZPZSA-N
Mol2 Path
/TCM_database/2007_3d_all/06247.mol2
Reference
4721
Num Hdonors
1
Drug Likeness
0.726
Num Hacceptors
7
Isomeric Smiles
CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)O
Canonical Smiles
CC(=C)C(CC1=C2C(=C(C=C1OC)OC)C(=O)CC(O2)C3=CC4=C(C=C3)OCO4)O
Herb Alias Names
CHEBI:65796(2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-5,7-dimethoxy-2,3-dihydro-4H-chromen-4-one(2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one(2S)-2-(1,3-benzodioxol-5-yl)-8-((2S)-2-hydroxy-3-methylbut-3-en-1-yl)-5,7-dimethoxy-2,3-dihydro-4H-chromen-4-one(2S)-2-(1,3-benzodioxol-5-yl)-8-((2S)-2-hydroxy-3-methylbut-3-enyl)-5,7-dimethoxy-2,3-dihydrochromen-4-oneCHEMBL509889Q27134286
Molecular Weight
412.150
Molecular Weight
412.4 g/mol
Molecular Formula
C23H24O7
Molecular Formula
C23H24O7
Molecular Formula
C23H24O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.726