ITCMDBv1
IngredientID 34409

Tagitinin a

C19H28O7

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Relationship Network

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Herb: 1Ingredient: 1Target: 5Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34409
Core Entity Id
41443
Source Entity Count
1
Preferred Name
Tagitinin a
Name En
Pubchem Id
102004628
Smiles Canonical
CC1CC2C(C(CC3(C(CC1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
Molecular Formula
C19H28O7
Molecular Weight
368.4260
Inchikey
HREHFPZHVCNOMQ-XNNFIIJVSA-N
Inchi
InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14-,15-,18+,19+/m0/s1
Isomeric Smiles
C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
Cas Id
Ob Score
Mol Logp
1.3104
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.5600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tagitinin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tagitinin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tagitinin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tagitinin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
肿柄菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHONG BIN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yucatan Tithonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,4R,8R,9R,11R,12R)-1,12-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo(9.2.1.0,)tetradecan-9-yl 2-methylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4R,8R,9R,11R,12R)-1,12-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo(9.2.1.0,)tetradecan-9-yl 2-methylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
59979-61-2
Role
alias
Source
HERB_v2
Preferred
No
Name
59979-61-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon0_000437
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon0_000437
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518700
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518700
Role
alias
Source
HERB_v2
Preferred
No
Name
GTPL8701
Role
alias
Source
HERB_v2
Preferred
No
Name
GTPL8701
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000075
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000075
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

肿柄菊ZHONG BIN JUYucatan Tithonia(1R,2S,4R,8R,9R,11R,12R)-1,12-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo(9.2.1.0,)tetradecan-9-yl 2-methylpropanoic acid59979-61-2ACon0_000437CHEMBL518700GTPL8701MEGxp0_000075[(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045382
Tcmid
20593
Pub Chem
102004628181254
Tcmbank
TCMBANKIN044889
Etcm Ingredient
Tagitinin A
Itcmdb Generated
ITX-INGREDIENT-A46D3C08EABE

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14-,15-,18+,19+/m0/s1
Mol Wt
368.4260000000002
Mol Log P
1.3104
In Ch Ikey
HREHFPZHVCNOMQ-XNNFIIJVSA-N
Tcm Name
肿柄菊
Tcm Name2
ZHONG BIN JU
Mol2 Path
/TCM_database/2007_3d_all/20609.mol2
Reference
4622
Num Hdonors
2
Tcm Name En
Yucatan Tithonia
Drug Likeness
0.56
Num Hacceptors
7
Isomeric Smiles
C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](C[C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
Canonical Smiles
CC1CC2C(C(CC3(C(CC1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
Herb Alias Names
59979-61-2[(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate((1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo(9.2.1.04,8)tetradecan-9-yl) 2-methylpropanoate(1R,2S,4R,8R,9R,11R,12R)-1,12-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo(9.2.1.0,)tetradecan-9-yl 2-methylpropanoic acid(1R,2S,4R,8R,9R,11R,12R)-1,12-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0,]tetradecan-9-yl 2-methylpropanoic acidCHEMBL518700GTPL8701MEGxp0_000075ACon0_000437
Molecular Weight
368.180
Molecular Weight
368.4 g/mol
Molecular Formula
C19H28O7
Molecular Formula
C19H28O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.193
Quantitative Estimate Of Drug Likeness（Qed）
0.560