ITCMDBv1
IngredientID 24717

Lipiferolide

C17H22O5

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24717
Core Entity Id
30666
Source Entity Count
1
Preferred Name
Lipiferolide
Name En
Pubchem Id
137795933
Smiles Canonical
CC1=CCCC2(C(O2)C3C(C(C1)OC(=O)C)C(=C)C(=O)O3)C
Molecular Formula
C17H22O5
Molecular Weight
306.3580
Inchikey
ODYJJNFWFYUXSS-CTSUEIOESA-N
Inchi
InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+/t12-,13-,14+,15?,17-/m1/s1
Isomeric Smiles
C/C/1=C\CC[C@@]2(C(O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C
Cas Id
Ob Score
Mol Logp
2.3036
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.3220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lipiferolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lipiferolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lipiferolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lipiferolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
北美鹅掌楸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI MEI E ZHANG QIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Poplar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca(b)furan-4-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
41059-80-7
Role
alias
Source
HERB_v2
Preferred
No
Name
41059-80-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09497
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09497
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6489
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6489
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107220
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107220
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4R,7E,10R,11R)-4,8-Dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4R,7E,10R,11R)-4,8-Dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
11,13-Dehydrolanuginolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11,13-dehydrolanuginolide
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

北美鹅掌楸BEI MEI E ZHANG QIUYellow Poplar((3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca(b)furan-4-yl) acetate41059-80-7C09497CHEBI:6489Q27107220[(1S,4R,7E,10R,11R)-4,8-Dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate11,13-Dehydrolanuginolide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033354HBIN000272
Tcmid
128914938
Tcm Id
229462936213559403
Pub Chem
1377959335281478101241953
Tcmbank
TCMBANKIN038550TCMBANKIN027744
Etcm Ingredient
Lipiferolide11,13-Dehydrolanuginolide
Itcmdb Generated
ITX-INGREDIENT-BA8875262049ITX-INGREDIENT-32F008383C7A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+/t12-,13-,14+,15?,17-/m1/s1
Mol Wt
306.3580000000001
Smiles
CC1=CCCC2(C(O2)C3C(C(C1)OC(=O)C)C(=C)C(=O)O3)C
Mol Log P
2.3036
In Ch Ikey
ODYJJNFWFYUXSS-CTSUEIOESA-N
Tcm Name
北美鹅掌楸
Tcm Name2
BEI MEI E ZHANG QIU
Mol2 Path
/TCM_database/2007_3d_all/12897.mol2
Reference
661
Num Hdonors
0
Tcm Name En
Yellow Poplar
Drug Likeness
0.322
Num Hacceptors
5
Isomeric Smiles
C/C/1=C\CC[C@@]2(C(O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C
Canonical Smiles
CC1=CCCC2(C(O2)C3C(C(C1)OC(=O)C)C(=C)C(=O)O3)C
Herb Alias Names
[(1S,4R,7E,10R,11R)-4,8-Dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate41059-80-7((3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca(b)furan-4-yl) acetate[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetateC09497CHEBI:6489Q27107220
Molecular Weight
306.150
Molecular Weight
306.4 g/mol
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.071
Quantitative Estimate Of Drug Likeness（Qed）
0.322