ITCMDBv1
IngredientID 6510

5,4'-dihydroxy-2'-methoxy-8-(3,3-di-methyl-allyl)-2'',2''-dimethylpyrano[5,6:6,7] iso-flavanone

C26H28O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6510
Core Entity Id
10413
Source Entity Count
1
Preferred Name
5,4'-dihydroxy-2'-methoxy-8-(3,3-di-methyl-allyl)-2'',2''-dimethylpyrano[5,6:6,7] iso-flavanone
Name En
Pubchem Id
25231267
Smiles Canonical
CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C4C(=C3)C=CC(O4)(C)C)O)O)OC)C
Molecular Formula
C26H28O6
Molecular Weight
436.5040
Inchikey
SMMHWUYJGIKYEW-QHCPKHFHSA-N
Inchi
InChI=1S/C26H28O6/c1-14(2)6-7-16-22(30-5)12-19(28)24-20(29)13-23(31-25(16)24)17-10-15-8-9-26(3,4)32-21(15)11-18(17)27/h6,8-12,23,27-28H,7,13H2,1-5H3/t23-/m0/s1
Isomeric Smiles
CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=C4C(=C3)C=CC(O4)(C)C)O)O)OC)C
Cas Id
Ob Score
Mol Logp
5.5058
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.6150
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
5,4'-Dihydroxy-2'-methoxy-8-(3,3-dimethylallyl)-2'',2''-dimethyl-pyrano[5,6:6,7]isoflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,4'-dihydroxy-2'-methoxy-8-(3,3-di-methyl-allyl)-2'',2''-dimethylpyrano[5,6:6,7] iso-flavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,4'-dihydroxy-2'-methoxy-8-(3,3-di-methyl-allyl)-2'',2''-dimethylpyrano[5,6:6,7] iso-flavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,4'-dihydroxy-2'-methoxy-8-(3,3-di-methyl-allyl)-2'',2''-dimethylpyrano[5,6:6,7] iso-flavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-5,2'-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2''',2'''-dimethylpyrano[5''',6''':5',4']
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,2'-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2''',2'''-dimethylpyrano[5''',6''':5',4']
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7'-dihydroxy-7-methoxy-2',2'-dimethyl-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7'-dihydroxy-7-methoxy-2',2'-dimethyl-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66643
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66643
Role
alias
Source
HERB_v2
Preferred
No
Name
Maackiaflavanone A
Role
alias
Source
HERB_v2
Preferred
No
Name
Maackiaflavanone A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27135260
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135260
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5,4'-Dihydroxy-2'-methoxy-8-(3,3-dimethylallyl)-2'',2''-dimethyl-pyrano[5,6:6,7]isoflavanone(2S)-5,2'-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2''',2'''-dimethylpyrano[5''',6''':5',4'](2S)-5,7'-dihydroxy-7-methoxy-2',2'-dimethyl-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one(2S)-5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneCHEBI:66643Maackiaflavanone AQ27135260

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011040
Npass
NPC292683
Tcmid
5970
Pub Chem
25231267
Tcmbank
TCMBANKIN002468
Etcm Ingredient
5,4'-Dihydroxy-2'-methoxy-8-(3,3-dimethylallyl)-2'',2''-dimethyl-pyrano[5,6:6,7]isoflavanone
Itcmdb Generated
ITX-INGREDIENT-D61072A252D8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H28O6/c1-14(2)6-7-16-22(30-5)12-19(28)24-20(29)13-23(31-25(16)24)17-10-15-8-9-26(3,4)32-21(15)11-18(17)27/h6,8-12,23,27-28H,7,13H2,1-5H3/t23-/m0/s1
Mol Wt
436.5040000000002
Smiles
CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C4C(=C3)C=CC(O4)(C)C)O)O)OC)C
Mol Log P
5.505800000000006
In Ch Ikey
SMMHWUYJGIKYEW-QHCPKHFHSA-N
Num Hdonors
2
Drug Likeness
0.615
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=C4C(=C3)C=CC(O4)(C)C)O)O)OC)C
Canonical Smiles
CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C4C(=C3)C=CC(O4)(C)C)O)O)OC)C
Herb Alias Names
Maackiaflavanone ACHEBI:66643(2S)-5,2'-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2''',2'''-dimethylpyrano[5''',6''':5',4'](2S)-5,7'-dihydroxy-7-methoxy-2',2'-dimethyl-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one(2S)-5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one(2S)-5,2'-Dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2''',2'''-dimethylpyrano(5''',6''':5',4')Q27135260
Molecular Weight
436.190
Molecular Formula
C26H28O6
Molecular Formula
C26H28O6
Molecular Formula
C26H28O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.890
Quantitative Estimate Of Drug Likeness（Qed）
0.644