IngredientID 6690

5,7-dihydroxy-3-(3-hydroxy-4-methoxy-benzyl)-6-methoxychroman-4-one

C18H18O7

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6690
Core Entity Id: 10615
Source Entity Count: 1
Preferred Name: 5,7-dihydroxy-3-(3-hydroxy-4-methoxy-benzyl)-6-methoxychroman-4-one
Name En
Pubchem Id: 21676260
Smiles Canonical: COC1=C(C=C(C=C1)CC2COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O
Molecular Formula: C18H18O7
Molecular Weight: 346.3350
Inchikey: DSTDMPAJBBOFCE-UHFFFAOYSA-N
Inchi: InChI=1S/C18H18O7/c1-23-13-4-3-9(6-11(13)19)5-10-8-25-14-7-12(20)18(24-2)17(22)15(14)16(10)21/h3-4,6-7,10,19-20,22H,5,8H2,1-2H3
Isomeric Smiles: COC1=C(C=C(C=C1)CC2COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O
Cas Id
Ob Score
Mol Logp: 2.2546
Num H Donors: 3
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.7800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5,7-dihydroxy-3-(3-hydroxy-4-methoxy-benzyl)-6-methoxychroman-4-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5,7-dihydroxy-3-(3-hydroxy-4-methoxy-benzyl)-6-methoxychroman-4-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5,7-dihydroxy-3-(3-hydroxy-4-methoxy-benzyl)-6-methoxychroman-4-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxychroman-4-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

107585-69-3

Role

alias

Source

itcmdb_public

Preferred

Name

107585-69-3

Role

alias

Source

HERB_v2

Preferred

Name

107585-69-3 (racemic)

Role

alias

Source

HERB_v2

Preferred

Name

107585-69-3 (racemic)

Role

alias

Source

itcmdb_public

Preferred

Name

3-(3-Hydroxy-4-methoxybenzyl)-5,7-dihydroxy-6-methoxychroman-4-one

Role

alias

Source

HERB_v2

Preferred

Name

3-(3-Hydroxy-4-methoxybenzyl)-5,7-dihydroxy-6-methoxychroman-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2,3-dihydro-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2,3-dihydro-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxychroman-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxychroman-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-6-methoxy-3-(3'-hydroxy-4'-methoxybenzyl)-4-chromanone

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-6-methoxy-3-(3'-hydroxy-4'-methoxybenzyl)-4-chromanone

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-HMBMC

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-HMBMC

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:132956

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:132956

Role

alias

Source

itcmdb_public

Preferred

Name

cremastranone

Role

alias

Source

HERB_v2

Preferred

Name

cremastranone

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxychroman-4-one107585-69-3107585-69-3 (racemic)3-(3-Hydroxy-4-methoxybenzyl)-5,7-dihydroxy-6-methoxychroman-4-one5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2,3-dihydro-4H-chromen-4-one5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one5,7-dihydroxy-6-methoxy-3-(3'-hydroxy-4'-methoxybenzyl)-4-chromanone5,7-dihydroxy-HMBMCCHEBI:132956cremastranone

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011274

Npass

NPC222814

Tcmid

5909

Pub Chem

21676260

Tcmbank

TCMBANKIN005209

Etcm Ingredient

5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxychroman-4-one

Itcmdb Generated

ITX-INGREDIENT-E64DD920F805

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C18H18O7/c1-23-13-4-3-9(6-11(13)19)5-10-8-25-14-7-12(20)18(24-2)17(22)15(14)16(10)21/h3-4,6-7,10,19-20,22H,5,8H2,1-2H3

Mol Wt

346.335

Smiles

COC1=C(C=C(C=C1)CC2COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O

Mol Log P

2.254600000000001

In Ch Ikey

DSTDMPAJBBOFCE-UHFFFAOYSA-N

Num Hdonors

Drug Likeness

0.78

Num Hacceptors

Isomeric Smiles

COC1=C(C=C(C=C1)CC2COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O

Canonical Smiles

COC1=C(C=C(C=C1)CC2COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O

Herb Alias Names

cremastranoneCHEBI:1329563-(3-Hydroxy-4-methoxybenzyl)-5,7-dihydroxy-6-methoxychroman-4-one107585-69-3 (racemic)5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxychroman-4-one5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one5,7-dihydroxy-6-methoxy-3-(3'-hydroxy-4'-methoxybenzyl)-4-chromanone5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2,3-dihydro-4H-chromen-4-one107585-69-35,7-dihydroxy-HMBMC

Molecular Weight

346.110

Molecular Weight

346.3 g/mol

Molecular Formula

C18H18O7

Molecular Formula

C18H18O7

Molecular Formula

C18H18O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.107

Quantitative Estimate Of Drug Likeness（Qed）

0.780