IngredientID 8713

8,9-dihydro-5-hydroxy-6-(2-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h ]chromen-2-one

C25H24O5

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8713
Core Entity Id: 12854
Source Entity Count: 1
Preferred Name: 8,9-dihydro-5-hydroxy-6-(2-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h ]chromen-2-one
Name En
Pubchem Id: 11223422
Smiles Canonical: CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(=C)C
Molecular Formula: C25H24O5
Molecular Weight: 404.4620
Inchikey: KGQQWXVECQTEJR-UHFFFAOYSA-N
Inchi: InChI=1S/C25H24O5/c1-5-14(4)22(27)21-23(28)20-16(15-9-7-6-8-10-15)12-19(26)30-24(20)17-11-18(13(2)3)29-25(17)21/h6-10,12,14,18,28H,2,5,11H2,1,3-4H3
Isomeric Smiles: CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(=C)C
Cas Id
Ob Score
Mol Logp: 5.2740
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 5
Drug Likeness: 0.3560
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

8,9-Dihydro-5-hydroxy-6-(2-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chromen-2-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

8,9-dihydro-5-hydroxy-6-(2-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h ]chromen-2-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

8,9-dihydro-5-hydroxy-6-(2-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h ]chromen-2-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

8,9-dihydro-5-hydroxy-6-(2-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h ]chromen-2-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

8,9-dihydro-5-hydroxy-6-(2-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

8,9-dihydro-5-hydroxy-6-(2-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

8,9-Dihydro-5-hydroxy-6-(2-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chromen-2-one

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN013588

Tcmid

5641

Pub Chem

11223422

Tcmbank

TCMBANKIN009688

Etcm Ingredient

8,9-Dihydro-5-hydroxy-6-(2-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chromen-2-one

Itcmdb Generated

ITX-INGREDIENT-64EF0BC0D857

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C25H24O5/c1-5-14(4)22(27)21-23(28)20-16(15-9-7-6-8-10-15)12-19(26)30-24(20)17-11-18(13(2)3)29-25(17)21/h6-10,12,14,18,28H,2,5,11H2,1,3-4H3

Mol Wt

404.4620000000002

Smiles

CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(=C)C

Mol Log P

5.274000000000005

In Ch Ikey

KGQQWXVECQTEJR-UHFFFAOYSA-N

Num Hdonors

Drug Likeness

0.356

Num Hacceptors

Isomeric Smiles

CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(=C)C

Canonical Smiles

CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(=C)C

Herb Alias Names

8,9-dihydro-5-hydroxy-6-(2-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chromen-2-one

Molecular Weight

404.160

Molecular Weight

404.5 g/mol

Molecular Formula

C25H24O5

Molecular Formula

C25H24O5

Molecular Formula

C25H24O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.917

Quantitative Estimate Of Drug Likeness（Qed）

0.356