ITCMDBv1
IngredientID 24898

Loxothyrin a

C24H30O9

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24898
Core Entity Id
30870
Source Entity Count
1
Preferred Name
Loxothyrin a
Name En
Pubchem Id
6712389
Smiles Canonical
CC(=O)OCC1(CCC(C2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)OC(=O)C)C
Molecular Formula
C24H30O9
Molecular Weight
462.4950
Inchikey
DESXTEYYECQGPC-METYIPFGSA-N
Inchi
InChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(8-15,20(12)29)21(30)32-11-24(19)17(9-25)22(4,10-31-13(2)26)6-5-18(24)33-14(3)27/h9,15-19,28H,1,5-8,10-11H2,2-4H3/t15-,16-,17-,18+,19-,22+,23+,24+/m1/s1
Isomeric Smiles
CC(=O)OC[C@@]1(CC[C@@H]([C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)OC(=O)C)C
Cas Id
Ob Score
Mol Logp
1.1520
Num H Donors
1
Num H Acceptors
9
Num Rotatable Bonds
4
Drug Likeness
0.2150
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Loxothyrin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Loxothyrin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Loxothyrin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
弯锥香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WAN ZHUI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bowedconical Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,1'R,2'R,4'S,5S,6S,7R,9S)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,3'-cyclohexane)-1'-yl)methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
((1S,1'r,2S,5R,6R,6'r,7'r,9'r)-2-(Acetyloxy)-6-formyl-7'-hydroxy-5-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro(cyclohexane-1,5'-tricyclo(7.2.1.0,)dodecane)-5-yl)methyl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
162762-96-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
162762-96-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL486708
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL486708
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_028472
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_028472
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC679560
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC679560
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,1'R,2'R,4'S,5S,6S,7R,9S)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,1'r,2S,5R,6R,6'r,7'r,9'r)-2-(Acetyloxy)-6-formyl-7'-hydroxy-5-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0,]dodecane]-5-yl]methyl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

弯锥香茶菜WAN ZHUI XIANG CHA CAIBowedconical Rabdosia*((1S,1'R,2'R,4'S,5S,6S,7R,9S)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,3'-cyclohexane)-1'-yl)methyl acetate((1S,1'r,2S,5R,6R,6'r,7'r,9'r)-2-(Acetyloxy)-6-formyl-7'-hydroxy-5-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro(cyclohexane-1,5'-tricyclo(7.2.1.0,)dodecane)-5-yl)methyl acetic acid162762-96-1CHEMBL486708NCI60_028472NSC679560[(1S,1'R,2'R,4'S,5S,6S,7R,9S)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate[(1S,1'r,2S,5R,6R,6'r,7'r,9'r)-2-(Acetyloxy)-6-formyl-7'-hydroxy-5-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0,]dodecane]-5-yl]methyl acetic acid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033581
Npass
NPC96217
Tcmid
13007
Pub Chem
6712389
Tcmbank
TCMBANKIN047079

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(8-15,20(12)29)21(30)32-11-24(19)17(9-25)22(4,10-31-13(2)26)6-5-18(24)33-14(3)27/h9,15-19,28H,1,5-8,10-11H2,2-4H3/t15-,16-,17-,18+,19-,22+,23+,24+/m1/s1
Mol Wt
462.4950000000003
Mol Log P
1.151999999999999
In Ch Ikey
DESXTEYYECQGPC-METYIPFGSA-N
Tcm Name
弯锥香茶菜
Tcm Name2
WAN ZHUI XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13013.mol2
Reference
4067
Num Hdonors
1
Tcm Name En
Bowedconical Rabdosia*
Drug Likeness
0.215
Num Hacceptors
9
Isomeric Smiles
CC(=O)OC[C@@]1(CC[C@@H]([C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)OC(=O)C)C
Canonical Smiles
CC(=O)OCC1(CCC(C2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)OC(=O)C)C
Herb Alias Names
((1S,1'R,2'R,4'S,5S,6S,7R,9S)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,3'-cyclohexane)-1'-yl)methyl acetate((1S,1'r,2S,5R,6R,6'r,7'r,9'r)-2-(Acetyloxy)-6-formyl-7'-hydroxy-5-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro(cyclohexane-1,5'-tricyclo(7.2.1.0,)dodecane)-5-yl)methyl acetic acid[(1S,1'R,2'R,4'S,5S,6S,7R,9S)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate[(1S,1'r,2S,5R,6R,6'r,7'r,9'r)-2-(Acetyloxy)-6-formyl-7'-hydroxy-5-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0,]dodecane]-5-yl]methyl acetic acidNSC679560CHEMBL486708NSC-679560NCI60_028472162762-96-1
Molecular Weight
462.5 g/mol
Molecular Formula
C24H30O9
Num Rotatable Bonds
4