ITCMDBv1
IngredientID 24650

Shihulimonin a

C26H30O10

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24650
Core Entity Id
30592
Source Entity Count
1
Preferred Name
Shihulimonin a
Name En
Pubchem Id
137795622
Smiles Canonical
CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=CC(=O)OC7O)C)C)C
Molecular Formula
C26H30O10
Molecular Weight
502.5160
Inchikey
RTPPVNISJHFPFX-PEVOZZQFSA-N
Inchi
InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,18-20,30H,5-6,8-10H2,1-4H3/t12-,13-,15-,18-,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=CC(=O)OC5O)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C
Cas Id
Ob Score
Mol Logp
0.9733
Num H Donors
1
Num H Acceptors
10
Num Rotatable Bonds
1
Drug Likeness
0.3140
Polar Surface Area
129.0000
Molecular Volume
332.0000
Alogp
2.0000

Names

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

Name
Shihulimonin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Limonexic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Limonexic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shihulimonin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Shihulimonin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Shihulimonin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Shihulimonin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shihulimonin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
limonexic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
limonexic,acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
石斛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Noble Dendrobium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(2-Hydroxy-5-oxo-2H-furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(2-Hydroxy-5-oxo-2H-furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
99026-99-0
Role
alias
Source
HERB_v2
Preferred
No
Name
99026-99-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761986
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761986
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:186090
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:186090
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4763648
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4763648
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901317453
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901317453
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3382
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3382
Role
alias
Source
itcmdb_public
Preferred
No
Name
Limonexin
Role
alias
Source
HERB_v2
Preferred
No
Name
Limonexin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shihulimonin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shihulimonin A
Role
alias
Source
HERB_v2
Preferred
No
Name
limonexic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
limonexic acid
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Limonexic acidlimonexic,acid石斛SHI HUNoble Dendrobium(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(2-Hydroxy-5-oxo-2H-furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione99026-99-0AKOS040761986CHEBI:186090CHEMBL4763648DTXSID901317453HY-N3382Limonexin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033251HBIN043878
Tcmid
1978639893
Sym Map
SMIT26785
Tcm Id
2963
Pub Chem
137795622532128376419898
Tcmbank
TCMBANKIN040814TCMBANKIN048271
Etcm Ingredient
Shihulimonin Alimonexic acidlimonexic,acid
Itcmdb Generated
ITX-INGREDIENT-49C7404BCA67ITX-INGREDIENT-75E8A9EE7C15ITX-INGREDIENT-7975B7A5B549ITX-INGREDIENT-7A81F8938DD5

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,18-20,30H,5-6,8-10H2,1-4H3/t12-,13-,15-,18-,19+,20?,23-,24-,25+,26+/m0/s1
Mol Wt
502.5160000000004
Smiles
CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=CC(=O)OC7O)C)C)C
37 Flag
37
C Count
27
Mol Log P
0.9732999999999998
N Count
0
O Count
9
P Count
0
S Count
0
Version
v2
In Ch Ikey
RTPPVNISJHFPFX-PEVOZZQFSA-N
Suppress
0
Tcm Name
石斛
Tcm Name2
SHI HU
Mol2 Path
/TCM_database/2007_3d_all/19801.mol2/TCM_database/5.理气药(22-22)/枳壳/structure/limonexic acid.mol2
Reference
2126
Num Hdonors
1
Tcm Name En
Noble Dendrobium
Num H Donors
1
Drug Likeness
0.314
Num Hacceptors
10
Isomeric Smiles
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=CC(=O)OC5O)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C
Num H Acceptors
9
Canonical Smiles
CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=CC(=O)OC7O)C)C)C
Herb Alias Names
Shihulimonin A99026-99-0(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(2-Hydroxy-5-oxo-2H-furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trioneLimonexinShihulimonin ACHEMBL4763648CHEBI:186090DTXSID901317453HY-N3382AKOS040761986
Molecular Weight
500.200502.180
Molecular Volume
332
Molecular Weight
502.5 g/mol
Molecular Formula
C26H30O10C27H32O9
Molecular Formula
C26H30O10
Molecular Formula
C26H30O10
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
129
Fda Maximum Daily Dose (Fdamdd)
0.9280.952
Quantitative Estimate Of Drug Likeness（Qed）
0.4340.439