IngredientID 28776

Ovatifolin

C17H22O5

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28776
Core Entity Id: 35172
Source Entity Count: 1
Preferred Name: Ovatifolin
Name En
Pubchem Id: 5281492
Smiles Canonical: CC1=CC2C(C(CC(=CCC1)COC(=O)C)O)C(=C)C(=O)O2
Molecular Formula: C17H22O5
Molecular Weight: 306.3580
Inchikey: XFJQSSRNKXJHCG-KZTFHYRBSA-N
Inchi: InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)8-14(19)16-11(2)17(20)22-15(16)7-10/h6-7,14-16,19H,2,4-5,8-9H2,1,3H3/b10-7+,13-6-/t14-,15-,16-/m1/s1
Isomeric Smiles: C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/COC(=O)C)O)C(=C)C(=O)O2
Cas Id
Ob Score
Mol Logp: 2.0648
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.4800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Ovatifolin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ovatifolin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ovatifolin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ovatifolin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

柄花菊

Role

TCM_name

Source

TCMBank

Preferred

Name

BING HUA JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

((3AR,4R,11as)-4-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-6-yl)methyl acetic acid

Role

alias

Source

itcmdb_public

Preferred

Name

((3AR,4R,11as)-4-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-6-yl)methyl acetic acid

Role

alias

Source

HERB_v2

Preferred

Name

50886-56-1

Role

alias

Source

itcmdb_public

Preferred

Name

50886-56-1

Role

alias

Source

HERB_v2

Preferred

Name

C09522

Role

alias

Source

itcmdb_public

Preferred

Name

C09522

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:7806

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:7806

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID90365978

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID90365978

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70415127

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70415127

Role

alias

Source

HERB_v2

Preferred

Name

[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

柄花菊BING HUA JU((3AR,4R,11as)-4-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-6-yl)methyl acetic acid50886-56-1C09522CHEBI:7806DTXCID90365978DTXSID70415127[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN038416

Tcmid

16267

Pub Chem

5281492

Tcmbank

TCMBANKIN049867

Etcm Ingredient

ovatifolin

Itcmdb Generated

ITX-INGREDIENT-4B85CA927DB3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)8-14(19)16-11(2)17(20)22-15(16)7-10/h6-7,14-16,19H,2,4-5,8-9H2,1,3H3/b10-7+,13-6-/t14-,15-,16-/m1/s1

Mol Wt

306.3580000000001

Mol Log P

2.0648

In Ch Ikey

XFJQSSRNKXJHCG-KZTFHYRBSA-N

Tcm Name

柄花菊

Tcm Name2

BING HUA JU

Mol2 Path

/TCM_database/2007_3d_all/16278.mol2

Reference

658

Num Hdonors

Drug Likeness

0.48

Num Hacceptors

Isomeric Smiles

C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/COC(=O)C)O)C(=C)C(=O)O2

Canonical Smiles

CC1=CC2C(C(CC(=CCC1)COC(=O)C)O)C(=C)C(=O)O2

Herb Alias Names

50886-56-1[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetateDTXSID70415127C09522((3AR,4R,11as)-4-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-6-yl)methyl acetic acid((3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-6-yl)methyl acetate[(3AR,4R,11as)-4-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-6-yl]methyl acetic acidCHEBI:7806DTXCID90365978

Molecular Weight

306.150

Molecular Weight

306.4 g/mol

Molecular Formula

C17H22O5

Molecular Formula

C17H22O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.222

Quantitative Estimate Of Drug Likeness（Qed）

0.480