ITCMDBv1
IngredientID 36367

Vermeerin

C15H20O4

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: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36367
Core Entity Id
43617
Source Entity Count
1
Preferred Name
Vermeerin
Name En
Pubchem Id
442316
Smiles Canonical
CC1CC2C(CC3(C1CC(=O)OC3)C)C(=C)C(=O)O2
Molecular Formula
C15H20O4
Molecular Weight
264.3210
Inchikey
GKYRUDQNQRLJRF-UXVFLIALSA-N
Inchi
InChI=1S/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15-/m1/s1
Isomeric Smiles
C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CC(=O)OC3)C)C(=C)C(=O)O2
Cas Id
Ob Score
Mol Logp
2.0835
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.4960
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Vermeerin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vermeerin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vermeerin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vermeerin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
family compositae spp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1S,3R,7S,9R,10S)-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo(8.4.0.03,7)tetradecane-5,12-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,7S,9R,10S)-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,5R,6aS,9aR,10aS)-5,10a-dimethyl-9-methylene-1,4,4a,5,6,6a,9a,10-octahydrofuro(3,4)cyclohepta(5,7-b)pyran-3,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,5R,6aS,9aR,10aS)-5,10a-dimethyl-9-methylene-1,4,4a,5,6,6a,9a,10-octahydrofuro(3,4)cyclohepta(5,7-b)pyran-3,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
16983-23-6
Role
alias
Source
HERB_v2
Preferred
No
Name
16983-23-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9956
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9956
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL573814
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL573814
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(2',3':5,6)cyclohepta(1,2-c)pyran-2,7(3H,4H)-dione, octahydro-4a,9-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,8aalpha,9alpha,10abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furo(2',3':5,6)cyclohepta(1,2-c)pyran-2,7(3H,4H)-dione, octahydro-4a,9-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,8aalpha,9alpha,10abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 136718
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 136718
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

family compositae spp(1S,3R,7S,9R,10S)-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo(8.4.0.03,7)tetradecane-5,12-dione(1S,3R,7S,9R,10S)-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dione(4aS,5R,6aS,9aR,10aS)-5,10a-dimethyl-9-methylene-1,4,4a,5,6,6a,9a,10-octahydrofuro(3,4)cyclohepta(5,7-b)pyran-3,8-dione16983-23-6CHEBI:9956CHEMBL573814Furo(2',3':5,6)cyclohepta(1,2-c)pyran-2,7(3H,4H)-dione, octahydro-4a,9-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,8aalpha,9alpha,10abeta))-NSC 136718

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047830
Tcmid
22385
Pub Chem
442316
Tcmbank
TCMBANKIN040912
Etcm Ingredient
Vermeerin
Itcmdb Generated
ITX-INGREDIENT-429F6B1A795B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15-/m1/s1
Mol Wt
264.321
Mol Log P
2.0835
In Ch Ikey
GKYRUDQNQRLJRF-UXVFLIALSA-N
Tcm Name2
family compositae spp
Mol2 Path
/TCM_database/2007_3d_all/22401.mol2
Reference
658
Num Hdonors
0
Drug Likeness
0.496
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CC(=O)OC3)C)C(=C)C(=O)O2
Canonical Smiles
CC1CC2C(CC3(C1CC(=O)OC3)C)C(=C)C(=O)O2
Herb Alias Names
16983-23-6NSC 136718CHEBI:9956(1S,3R,7S,9R,10S)-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecane-5,12-dioneFuro(2',3':5,6)cyclohepta(1,2-c)pyran-2,7(3H,4H)-dione, octahydro-4a,9-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,8aalpha,9alpha,10abeta))-CHEMBL573814NSC-136718(1S,3R,7S,9R,10S)-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo(8.4.0.03,7)tetradecane-5,12-dione(4aS,5R,6aS,9aR,10aS)-5,10a-dimethyl-9-methylene-1,4,4a,5,6,6a,9a,10-octahydrofuro(3,4)cyclohepta(5,7-b)pyran-3,8-dione
Molecular Weight
264.140
Molecular Weight
264.32 g/mol
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.709
Quantitative Estimate Of Drug Likeness（Qed）
0.496