ITCMDBv1
IngredientID 27630

Nilgirine

C17H23NO5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27630
Core Entity Id
33896
Source Entity Count
1
Preferred Name
Nilgirine
Name En
Pubchem Id
6442195
Smiles Canonical
CC=C1CC(C(C(=O)OCC2=C3C(CCN3CC2)OC1=O)O)C
Molecular Formula
C17H23NO5
Molecular Weight
321.3730
Inchikey
CRDPLWCMWMJVFE-BZOJOEQASA-N
Inchi
InChI=1S/C17H23NO5/c1-3-11-8-10(2)15(19)17(21)22-9-12-4-6-18-7-5-13(14(12)18)23-16(11)20/h3,10,13,15,19H,4-9H2,1-2H3/b11-3+/t10-,13-,15+/m1/s1
Isomeric Smiles
C/C=C/1\C[C@H]([C@@H](C(=O)OCC2=C3[C@@H](CCN3CC2)OC1=O)O)C
Cas Id
Ob Score
Mol Logp
1.1519
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.5330
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Nilgirine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nilgirine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nilgirine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
nilgirine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5-methyl-, (3E,5R,6S,14aR,14bR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
(1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5-methyl-, (3E,5R,6S,14aR,14bR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
(15E)-12beta-Hydroxy-18-norsenecionan-11,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(15E)-12beta-Hydroxy-18-norsenecionan-11,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4E,6R,7S)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11(17)-ene-3,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4E,6R,7S)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11(17)-ene-3,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
18-Norsenecionan-11,16-dione, 12-hydroxy-, (12beta,15E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
18-Norsenecionan-11,16-dione, 12-hydroxy-, (12beta,15E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
21009-05-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
21009-05-2
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5-methyl-, (3E,5R,6S,14aR,14bR)-(15E)-12beta-Hydroxy-18-norsenecionan-11,16-dione(1R,4E,6R,7S)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11(17)-ene-3,8-dione18-Norsenecionan-11,16-dione, 12-hydroxy-, (12beta,15E)-21009-05-2

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036981
Tcmid
15587
Pub Chem
644219574030065
Tcmbank
TCMBANKIN016921
Etcm Ingredient
Nilgirine
Itcmdb Generated
ITX-INGREDIENT-20A6AC27C4D0

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C17H23NO5/c1-3-11-8-10(2)15(19)17(21)22-9-12-4-6-18-7-5-13(14(12)18)23-16(11)20/h3,10,13,15,19H,4-9H2,1-2H3/b11-3+/t10-,13-,15+/m1/s1
Mol Wt
321.373
Smiles
CC=C1CC(C(C(=O)OCC2=C3C(CCN3CC2)OC1=O)O)C
Mol Log P
1.1519
In Ch Ikey
CRDPLWCMWMJVFE-BZOJOEQASA-N
Num Hdonors
1
Drug Likeness
0.533
Num Hacceptors
6
Isomeric Smiles
C/C=C/1\C[C@H]([C@@H](C(=O)OCC2=C3[C@@H](CCN3CC2)OC1=O)O)C
Canonical Smiles
CC=C1CC(C(C(=O)OCC2=C3C(CCN3CC2)OC1=O)O)C
Herb Alias Names
21009-05-2(1R,4E,6R,7S)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11(17)-ene-3,8-dione18-Norsenecionan-11,16-dione, 12-hydroxy-, (12beta,15E)-(1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5-methyl-, (3E,5R,6S,14aR,14bR)-(1R,4E,6R,7S)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadec-11(17)-ene-3,8-dione(15E)-12beta-Hydroxy-18-norsenecionan-11,16-dione
Molecular Weight
321.160
Molecular Weight
321.4 g/mol
Molecular Formula
C17H23NO5
Molecular Formula
C17H23NO5
Molecular Formula
C17H23NO5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.928
Quantitative Estimate Of Drug Likeness（Qed）
0.404