ITCMDBv1
IngredientID 24652

Limonin

C26H30O8

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Relationship Network

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

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Herb: 12Ingredient: 1Reference: 5Target: 11Links: 28
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24652
Core Entity Id
30594
Source Entity Count
1
Preferred Name
Limonin
Name En
Pubchem Id
179651
Smiles Canonical
CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C
Molecular Formula
C26H30O8
Molecular Weight
470.5180
Inchikey
KBDSLGBFQAGHBE-MSGMIQHVSA-N
Inchi
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
Isomeric Smiles
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C
Cas Id
1180-71-8
Ob Score
21.3020
Mol Logp
3.1374
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
1
Drug Likeness
0.4550
Polar Surface Area
105.0000
Molecular Volume
317.0000
Alogp
1.0000

Names

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

Name
Limonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Limonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Limonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Limonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
limonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
台湾黄檗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN HUANG BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Corktree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1180-71-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1180-71-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,16-Dioxo-7,16-dideoxylimondiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,16-Dioxo-7,16-dideoxylimondiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Citrolimonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citrolimonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dictamnolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Dictamnolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Evodin
Role
alias
Source
HERB_v2
Preferred
No
Name
Evodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Limoni
Role
alias
Source
HERB_v2
Preferred
No
Name
Limoni
Role
alias
Source
itcmdb_public
Preferred
No
Name
Limonine
Role
alias
Source
HERB_v2
Preferred
No
Name
Limonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Limonoic acid, di-delta-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Limonoic acid, di-delta-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Obaculactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Obaculactone
Role
alias
Source
HERB_v2
Preferred
No
Name
evodin
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

台湾黄檗TAI WAN HUANG BOTaiwan Corktree*1180-71-87,16-Dioxo-7,16-dideoxylimondiolCitrolimoninDictamnolactoneEvodinLimoniLimonineLimonoic acid, di-delta-lactoneObaculactone

Cross References

Trusted external identifiers retained for this final record.

Cas
1180-71-8
Hit
C0187
Herb
HBIN033253HBIN023703HBIN026267HBIN037638HBIN037639
Npass
NPC305016
Tcmid
128411587324046
Tcmsp
MOL003959
Sym Map
SMIT00195SMIT01990SMIT16955
Tcm Id
2962120061200712021120221289912900140501405114087140881596915970159711597216175173381733917340173471734818428184291843018431184321843319146191471914819153191541918819189202872109821099212262122721792319123192231932319423195231962480424805248062480724808248092481024811248122483924840248412484224843248442484544114938
Pub Chem
179651
Tcmbank
TCMBANKIN039689TCMBANKIN059505
Etcm Ingredient
limonin
Itcmdb Generated
ITX-INGREDIENT-8277C9DC0D34ITX-INGREDIENT-DC6D0D803F17

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients
Alog P
1
In Ch I
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
Mol Wt
470.5180000000004
Cas Id
1180-71-8
Smiles
CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C
37 Flag
37
C Count
26
Mol Log P
3.137400000000002
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KBDSLGBFQAGHBE-MSGMIQHVSA-N
Ob Score
21.3019813421.302
Suppress
0
Tcm Name
台湾黄檗
Tcm Name2
TAI WAN HUANG BO
Mol2 Path
/TCM_database/2007_3d_all/12847.mol2
Reference
660, 1521, 2510, 3532, 4722, 5462
Num Hdonors
0
Tcm Name En
Taiwan Corktree*
Num H Donors
0
Drug Likeness
0.455
Num Hacceptors
8
Isomeric Smiles
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C
Molecule Weight
470.56
Num H Acceptors
7
Canonical Smiles
CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C
Herb Alias Names
1180-71-8DictamnolactoneObaculactoneCitrolimoninEvodinLimonine7,16-Dioxo-7,16-dideoxylimondiolLimonoic acid, di-delta-lactoneLimoni
Molecular Weight
470.190
Molecular Volume
317
Molecular Weight
471
Molecule Formula
C26H30O8
Molecular Formula
C26H30O8
Molecular Formula
C26H30O8
Molecular Formula
C26H30O8
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
105
Fda Maximum Daily Dose (Fdamdd)
0.894
Quantitative Estimate Of Drug Likeness（Qed）
0.455