ITCMDBv1
IngredientID 39316

1beta,2alpha-epoxytagitinin c

C19H24O7

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Target: 3Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39316
Core Entity Id
72525
Source Entity Count
1
Preferred Name
1beta,2alpha-epoxytagitinin c
Name En
Pubchem Id
44566960
Smiles Canonical
CC1=CC2C(C(CC(C3C(C1=O)O3)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Molecular Formula
C19H24O7
Molecular Weight
364.3940
Inchikey
RRILSSWTIAVLMG-OZUMSVRBSA-N
Inchi
InChI=1S/C19H24O7/c1-8(2)17(21)25-12-7-19(5,23)16-15(26-16)14(20)9(3)6-11-13(12)10(4)18(22)24-11/h6,8,11-13,15-16,23H,4,7H2,1-3,5H3/b9-6-/t11-,12-,13+,15+,16-,19-/m1/s1
Isomeric Smiles
C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]([C@H]3[C@H](C1=O)O3)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Cas Id
Ob Score
Mol Logp
1.0895
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.4440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1-beta,2-alpha-Epoxytagitinin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta,2alpha-epoxytagitinin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1beta,2alpha-epoxytagitinin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
((1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo(9.3.0.05,7)tetradec-9-en-2-yl) 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
((1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo(9.3.0.05,7)tetradec-9-en-2-yl) 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4R,5R,7R,9E,11S)-4-Hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo(9.3.0.0,)tetradec-9-en-2-yl 2-methylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4R,5R,7R,9E,11S)-4-Hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo(9.3.0.0,)tetradec-9-en-2-yl 2-methylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
75247-16-4
Role
alias
Source
HERB_v2
Preferred
No
Name
75247-16-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50466115
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50466115
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:145103
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:145103
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL516873
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516873
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-beta,2-alpha-Epoxytagitinin C((1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo(9.3.0.05,7)tetradec-9-en-2-yl) 2-methylpropanoate(1R,2R,4R,5R,7R,9E,11S)-4-Hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo(9.3.0.0,)tetradec-9-en-2-yl 2-methylpropanoic acid75247-16-4BDBM50466115CHEBI:145103CHEMBL516873

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002347
Npass
NPC164598
Tcmid
7203
Pub Chem
44566960
Etcm Ingredient
1-beta,2-alpha-Epoxytagitinin C
Itcmdb Generated
ITX-INGREDIENT-63973012C433

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H24O7/c1-8(2)17(21)25-12-7-19(5,23)16-15(26-16)14(20)9(3)6-11-13(12)10(4)18(22)24-11/h6,8,11-13,15-16,23H,4,7H2,1-3,5H3/b9-6-/t11-,12-,13+,15+,16-,19-/m1/s1
Mol Wt
364.3940000000002
Mol Log P
1.0895
In Ch Ikey
RRILSSWTIAVLMG-OZUMSVRBSA-N
Num Hdonors
1
Drug Likeness
0.444
Num Hacceptors
7
Isomeric Smiles
C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]([C@H]3[C@H](C1=O)O3)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(C(CC(C3C(C1=O)O3)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
Herb Alias Names
CHEMBL516873((1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo(9.3.0.05,7)tetradec-9-en-2-yl) 2-methylpropanoate(1R,2R,4R,5R,7R,9E,11S)-4-Hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo(9.3.0.0,)tetradec-9-en-2-yl 2-methylpropanoic acid(1R,2R,4R,5R,7R,9E,11S)-4-Hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo[9.3.0.0,]tetradec-9-en-2-yl 2-methylpropanoic acid[(1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo[9.3.0.05,7]tetradec-9-en-2-yl] 2-methylpropanoateCHEBI:145103BDBM5046611575247-16-4
Molecular Weight
364.150
Molecular Formula
C19H24O7
Molecular Formula
C19H24O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.626
Quantitative Estimate Of Drug Likeness（Qed）
0.447