ITCMDBv1
IngredientID 8714

8,9-dihydro-5-hydroxy-6-(3-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
8714
Core Entity Id
12855
Source Entity Count
1
Preferred Name
8,9-dihydro-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chromen-2-one
Name En
Pubchem Id
11269696
Smiles Canonical
CC(C)CC(=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
RFHMEYQQYUJGMP-UHFFFAOYSA-N
Inchi
InChI=1S/C25H24O5/c1-13(2)10-18(26)22-23(28)21-16(15-8-6-5-7-9-15)12-20(27)30-24(21)17-11-19(14(3)4)29-25(17)22/h5-9,12-13,19,28H,3,10-11H2,1-2,4H3
Isomeric Smiles
CC(C)CC(=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-(3-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-(3-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-(3-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-(3-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chromen-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
铁力木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIE LI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Mesua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8,9-dihydro-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chrome n-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,9-dihydro-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chrome n-2-one
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

铁力木TIE LI MUCommon Mesua8,9-dihydro-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chrome n-2-one

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013589
Tcmid
5642
Pub Chem
11269696
Tcmbank
TCMBANKIN040280
Etcm Ingredient
8,9-Dihydro-5-hydroxy-6-(3-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chromen-2-one
Itcmdb Generated
ITX-INGREDIENT-818992902790

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H24O5/c1-13(2)10-18(26)22-23(28)21-16(15-8-6-5-7-9-15)12-20(27)30-24(21)17-11-19(14(3)4)29-25(17)22/h5-9,12-13,19,28H,3,10-11H2,1-2,4H3
Mol Wt
404.4620000000002
Mol Log P
5.274000000000005
In Ch Ikey
RFHMEYQQYUJGMP-UHFFFAOYSA-N
Tcm Name
铁力木
Tcm Name2
TIE LI MU
Mol2 Path
/TCM_database/2007_3d_all/05643.mol2
Reference
3870
Num Hdonors
1
Tcm Name En
Common Mesua
Drug Likeness
0.356
Num Hacceptors
5
Isomeric Smiles
CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(=C)C
Canonical Smiles
CC(C)CC(=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-(3-methylbutanoyl)-4-phenyl-8-(prop-1-en-2-yl)furo[2,3-h]chrome n-2-one
Molecular Weight
404.160
Molecular Weight
404.5 g/mol
Molecular Formula
C25H24O5
Molecular Formula
C25H24O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.356