ITCMDBv1
IngredientID 31774

Retrohoustine

C14H23NO4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31774
Core Entity Id
38508
Source Entity Count
1
Preferred Name
Retrohoustine
Name En
Pubchem Id
636922
Smiles Canonical
CC(C)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)O
Molecular Formula
C14H23NO4
Molecular Weight
269.3410
Inchikey
TZHAMNIFJHFPNN-BZPMIXESSA-N
Inchi
InChI=1S/C14H23NO4/c1-9(2)14(3,18)13(17)19-8-10-4-6-15-7-5-11(16)12(10)15/h4,9,11-12,16,18H,5-8H2,1-3H3/t11-,12-,14+/m1/s1
Isomeric Smiles
CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
Cas Id
Ob Score
Mol Logp
0.3118
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.5680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Retrohoustine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Retrohoustine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
retrohoustine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2,3-dimethylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-2,3-dimethyl-butyric acid 7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-ylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-2,3-dimethyl-butyric acid 7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-ylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
O9-(2S-2-Hydroxy-2,3-dimethylbutanoyl)retronecine
Role
alias
Source
HERB_v2
Preferred
No
Name
O9-(2S-2-Hydroxy-2,3-dimethylbutanoyl)retronecine
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl rel-(2S)-2-hydroxy-2,3-dimethylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl rel-(2S)-2-hydroxy-2,3-dimethylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
butanoic acid, 2-hydroxy-2,3-dimethyl-, [(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
butanoic acid, 2-hydroxy-2,3-dimethyl-, [(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2,3-dimethylbutanoate2-Hydroxy-2,3-dimethyl-butyric acid 7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-ylmethyl esterO9-(2S-2-Hydroxy-2,3-dimethylbutanoyl)retronecine[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl rel-(2S)-2-hydroxy-2,3-dimethylbutanoate[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoatebutanoic acid, 2-hydroxy-2,3-dimethyl-, [(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042135
Npass
NPC287078
Tcmid
18646
Pub Chem
636922
Tcmbank
TCMBANKIN042008

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C14H23NO4/c1-9(2)14(3,18)13(17)19-8-10-4-6-15-7-5-11(16)12(10)15/h4,9,11-12,16,18H,5-8H2,1-3H3/t11-,12-,14+/m1/s1
Mol Wt
269.341
Smiles
CC(C)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)O
Mol Log P
0.3118000000000001
In Ch Ikey
TZHAMNIFJHFPNN-BZPMIXESSA-N
Mol2 Path
/TCM_database/2007_3d_all/18661.mol2
Reference
5173
Num Hdonors
2
Drug Likeness
0.568
Num Hacceptors
5
Isomeric Smiles
CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
Canonical Smiles
CC(C)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)O
Herb Alias Names
O9-(2S-2-Hydroxy-2,3-dimethylbutanoyl)retronecineO9-(2S-2-Hydroxy-2,3-dimethyl-butanoyl)-retronecine[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl rel-(2S)-2-hydroxy-2,3-dimethylbutanoate[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoate2-Hydroxy-2,3-dimethyl-butyric acid 7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-ylmethyl esterbutanoic acid, 2-hydroxy-2,3-dimethyl-, [(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-((1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl rel-(2S)-2-hydroxy-2,3-dimethylbutanoate((7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2,3-dimethylbutanoatebutanoic acid, 2-hydroxy-2,3-dimethyl-, ((1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (2S)-
Molecular Weight
269.34 g/mol
Molecular Formula
C14H23NO4
Molecular Formula
C14H23NO4
Num Rotatable Bonds
4