IngredientID 7012

5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenyl-2h-pyrano[2,3-h ]chromen-2-one

C30H32O5

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7012
Core Entity Id: 10975
Source Entity Count: 1
Preferred Name: 5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenyl-2h-pyrano[2,3-h ]chromen-2-one
Name En
Pubchem Id: 11167365
Smiles Canonical: CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)CCC=C(C)C
Molecular Formula: C30H32O5
Molecular Weight: 472.5810
Inchikey: MONBMSYSHZWTET-UHFFFAOYSA-N
Inchi: InChI=1S/C30H32O5/c1-6-19(4)26(32)25-27(33)24-22(20-12-8-7-9-13-20)17-23(31)34-28(24)21-14-16-30(5,35-29(21)25)15-10-11-18(2)3/h7-9,11-14,16-17,19,33H,6,10,15H2,1-5H3
Isomeric Smiles: CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)CCC=C(C)C
Cas Id
Ob Score
Mol Logp: 7.3051
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 7
Drug Likeness: 0.2220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5-Hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenyl-2H-pyrano[2,3-h]chromen-2-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5-Hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenyl-2H-pyrano[2,3-h]chromen-2-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenyl-2h-pyrano[2,3-h ]chromen-2-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenyl-2h-pyrano[2,3-h ]chromen-2-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

铁力木

Role

TCM_name

Source

TCMBank

Preferred

Name

TIE LI MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Mesua

Role

TCM_name_en

Source

TCMBank

Preferred

Name

5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenyl-2h-pyrano[2,3-h]chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenyl-2h-pyrano[2,3-h]chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

5-Hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenyl-2H-pyrano[2,3-h]chromen-2-one铁力木TIE LI MUCommon Mesua

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011668

Tcmid

10506

Pub Chem

11167365

Tcmbank

TCMBANKIN019284TCMBANKIN021405

Etcm Ingredient

5-Hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenyl-2H-pyrano[2,3-h]chromen-2-one

Itcmdb Generated

ITX-INGREDIENT-03EF53B1BC1DITX-INGREDIENT-7A39623D3ED7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H32O5/c1-6-19(4)26(32)25-27(33)24-22(20-12-8-7-9-13-20)17-23(31)34-28(24)21-14-16-30(5,35-29(21)25)15-10-11-18(2)3/h7-9,11-14,16-17,19,33H,6,10,15H2,1-5H3

Mol Wt

472.5810000000002

Smiles

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

Mol Log P

7.305100000000007

In Ch Ikey

MONBMSYSHZWTET-UHFFFAOYSA-N

Tcm Name

铁力木

Tcm Name2

TIE LI MU

Mol2 Path

/TCM_database/2007_3d_all/10507.mol2

Reference

3870

Num Hdonors

Tcm Name En

Common Mesua

Drug Likeness

0.222

Num Hacceptors

Isomeric Smiles

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

Canonical Smiles

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

Herb Alias Names

5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenyl-2h-pyrano[2,3-h]chromen-2-one

Molecular Weight

472.220

Molecular Weight

472.6 g/mol

Molecular Formula

C30H32O5

Molecular Formula

C30H32O5

Molecular Formula

C30H32O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.311

Quantitative Estimate Of Drug Likeness（Qed）

0.222