ITCMDBv1
IngredientID 2678

(2s)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one

C25H26O4

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Herb: 1Ingredient: 1Target: 14Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2678
Core Entity Id
6165
Source Entity Count
1
Preferred Name
(2s)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
Name En
Pubchem Id
197678
Smiles Canonical
CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C
Molecular Formula
C25H26O4
Molecular Weight
390.4790
Inchikey
NEIURIYDQMKXIG-QHCPKHFHSA-N
Inchi
InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C
Cas Id
157414-03-4
Ob Score
31.7870
Mol Logp
5.7916
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.6740
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(2S)-2-[4-Hydroxy-3-(3-Methylbut-2-Enyl)Phenyl]-8,8-Dimethyl-2,3-Dihydropyrano[2,3-F]Chromen-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-4'-Hydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-4'-Hydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
157414-03-4
Role
alias
Source
HERB_v2
Preferred
No
Name
157414-03-4
Role
alias
Source
TCMBank
Preferred
No
Name
157414-03-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50267182
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50267182
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175117
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175117
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL590635
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL590635
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80166259
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80166259
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12140058
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12140058
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14100974
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14100974
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shinflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Shinflavanone
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-4'-Hydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone157414-03-4BDBM50267182CHEBI:175117CHEMBL590635DTXSID80166259LMPK12140058SCHEMBL14100974Shinflavanone

Cross References

Trusted external identifiers retained for this final record.

Cas
157414-03-4
Herb
HBIN006585
Npass
NPC39752
Tcmsp
MOL004805
Sym Map
SMIT06656
Pub Chem
197678
Tcmbank
TCMBANKIN033976
Etcm Ingredient
(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
Itcmdb Generated
ITX-INGREDIENT-507C90865B4C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1
Mol Wt
390.4790000000001
Cas Id
157414-03-4
Smiles
CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C
Mol Log P
5.791600000000006
Version
v1,v2
In Ch Ikey
NEIURIYDQMKXIG-QHCPKHFHSA-N
Ob Score
31.78731.7870335331.787034
Suppress
0
Num Hdonors
1
Drug Likeness
0.674
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C
Molecule Weight
390.51
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C
Herb Alias Names
Shinflavanone157414-03-4(2S)-4'-Hydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]flavanoneCHEMBL590635SCHEMBL14100974DTXSID80166259CHEBI:175117BDBM50267182LMPK12140058
Molecular Weight
390.180
Molecular Weight
390.47
Molecular Formula
C25H26O4
Molecular Formula
C25H26O4
Molecular Formula
C25H26O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.886
Quantitative Estimate Of Drug Likeness（Qed）
0.674