ITCMDBv1
IngredientID 35790

Trilobolide

C27H38O10

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 4Ingredient: 1Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35790
Core Entity Id
42969
Source Entity Count
1
Preferred Name
Trilobolide
Name En
Pubchem Id
5281503
Smiles Canonical
CCC(C)C(=O)OC1CC(C2CC(C(=C2C3C1(C(C(=O)O3)(C)O)O)C)OC(=O)C(=CC)C)(C)OC(=O)C
Molecular Formula
C27H38O10
Molecular Weight
522.5910
Inchikey
FIAZIVNRHQWTPY-QAAPNFDWSA-N
Inchi
InChI=1S/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3/b13-9-/t14-,17-,18+,19-,21-,25-,26+,27+/m0/s1
Isomeric Smiles
CC[C@H](C)C(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C
Cas Id
Ob Score
Mol Logp
2.2917
Num H Donors
2
Num H Acceptors
10
Num Rotatable Bonds
6
Drug Likeness
0.2310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Trilobolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trilobolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trilobolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trilobolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trilobolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
trilobolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
50657-07-3
Role
alias
Source
HERB_v2
Preferred
No
Name
50657-07-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09563
Role
alias
Source
HERB_v2
Preferred
No
Name
C09563
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9724
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9724
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3343188
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3343188
Role
alias
Source
HERB_v2
Preferred
No
Name
FIAZIVNRHQWTPY-QAAPNFDWSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
FIAZIVNRHQWTPY-QAAPNFDWSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1377153
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1377153
Role
alias
Source
HERB_v2
Preferred
No
Name
Silerin
Role
alias
Source
HERB_v2
Preferred
No
Name
Silerin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trilobolid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trilobolid
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] (2S)-2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] (2S)-2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

50657-07-3C09563CHEBI:9724CHEMBL3343188FIAZIVNRHQWTPY-QAAPNFDWSA-SCHEMBL1377153SilerinTrilobolid[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] (2S)-2-methylbutanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047117
Tcmid
21873
Sym Map
SMIT18032
Tcm Id
24148360
Pub Chem
5281503
Tcmbank
TCMBANKIN037989
Etcm Ingredient
Trilobolide
Itcmdb Generated
ITX-INGREDIENT-70606B2C313F

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3/b13-9-/t14-,17-,18+,19-,21-,25-,26+,27+/m0/s1
Mol Wt
522.5910000000002
Smiles
CCC(C)C(=O)OC1CC(C2CC(C(=C2C3C1(C(C(=O)O3)(C)O)O)C)OC(=O)C(=CC)C)(C)OC(=O)C
Mol Log P
2.2917
Version
v1,v2
In Ch Ikey
FIAZIVNRHQWTPY-QAAPNFDWSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/21889.mol2
Reference
5658
Num Hdonors
2
Drug Likeness
0.231
Num Hacceptors
10
Isomeric Smiles
CC[C@H](C)C(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C
Canonical Smiles
CCC(C)C(=O)OC1CC(C2CC(C(=C2C3C1(C(C(=O)O3)(C)O)O)C)OC(=O)C(=CC)C)(C)OC(=O)C
Herb Alias Names
50657-07-3CHEBI:9724[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] (2S)-2-methylbutanoateFIAZIVNRHQWTPY-QAAPNFDWSA-TrilobolidSilerinC09563SCHEMBL1377153CHEMBL3343188
Molecular Weight
522.250
Molecular Weight
522.6 g/mol
Molecular Formula
C27H38O10
Molecular Formula
C27H38O10
Molecular Formula
C27H38O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.240
Quantitative Estimate Of Drug Likeness（Qed）
0.231