IngredientID 2687
(2s)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1r,8r)-pyrrolizidin-1-yl]methyl ester
C15H27NO4
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Herb: 1Ingredient: 1Target: 5Links: 8
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2687
- Core Entity Id
- 6175
- Source Entity Count
- 1
- Preferred Name
- (2s)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1r,8r)-pyrrolizidin-1-yl]methyl ester
- Name En
- Pubchem Id
- 164622
- Smiles Canonical
- CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
- Molecular Formula
- C15H27NO4
- Molecular Weight
- 285.3840
- Inchikey
- BWQSLRZZOVFVHJ-COMQUAJESA-N
- Inchi
- InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13-,15+/m1/s1
- Isomeric Smiles
- C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@@H]1CCC2)O)O
- Cas Id
- 487-99-0
- Ob Score
- 18.8450
- Mol Logp
- 0.7818
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-2-Hydroxy-2-(1-Hydroxyethyl)-3-Methyl-Butyric Acid [(1R,8R)-Pyrrolizidin-1-Yl]Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1R,8R)-pyrrolizidin-1-yl]methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1R,8R)-pyrrolizidin-1-yl]methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1r,8r)-pyrrolizidin-1-yl]methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1r,8r)-pyrrolizidin-1-yl]methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
((1R,7aR)-hexahydro-1H-pyrrolizin-1-yl)methyl (2S,3R)-2,3-dihydroxy-2-isopropylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
((1R,7aR)-hexahydro-1H-pyrrolizin-1-yl)methyl (2S,3R)-2,3-dihydroxy-2-isopropylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
487-99-0
Role
alias
Source
HERB_v2
Preferred
No
Name
487-99-0
Role
alias
Source
TCMBank
Preferred
No
Name
487-99-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AZD4M8S1R4
Role
alias
Source
HERB_v2
Preferred
No
Name
AZD4M8S1R4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, ((1R,7AR)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2S,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, ((1R,7AR)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2S,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, (1R-(1alpha(2S*,3R*),7abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, (1R-(1alpha(2S*,3R*),7abeta))-
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, (1R-(1alpha(2S*,3R*),7abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 9198
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 9198
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10197596
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10197596
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lindelofine
Role
alias
Source
HERB_v2
Preferred
No
Name
Lindelofine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-AZD4M8S1R4
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AZD4M8S1R4
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,7aR)-hexahydro-1H-pyrrolizin-1-yl)methyl (2S,3R)-2,3-dihydroxy-2-isopropylbutanoate(2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl ester487-99-0AZD4M8S1R4BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, ((1R,7AR)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2S,3R)-Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, (1R-(1alpha(2S*,3R*),7abeta))-CCRIS 9198DTXSID10197596LindelofineUNII-AZD4M8S1R4[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
487-99-0
Herb
HBIN006594
Tcmsp
MOL000599
Sym Map
SMIT03157
Pub Chem
164622
Tcmbank
TCMBANKIN025111TCMBANKIN059139
Etcm Ingredient
(2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(1R,8R)-pyrrolizidin-1-yl]methyl ester
Itcmdb Generated
ITX-INGREDIENT-A978C6AA9CFE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13-,15+/m1/s1
Mol Wt
285.3839999999999
Cas Id
487-99-0
Smiles
CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
Mol Log P
0.7817999999999998
Version
v1,v2
In Ch Ikey
BWQSLRZZOVFVHJ-COMQUAJESA-N
Ob Score
18.84518.84516718.84516742
Suppress
0
Num Hdonors
2
Drug Likeness
0.731
Num Hacceptors
5
Isomeric Smiles
C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@@H]1CCC2)O)O
Molecule Weight
285.43
Canonical Smiles
CC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
Herb Alias Names
Lindelofine487-99-0CCRIS 9198AZD4M8S1R4Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, (1R-(1alpha(2S*,3R*),7abeta))-UNII-AZD4M8S1R4DTXSID10197596[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate((1R,7aR)-hexahydro-1H-pyrrolizin-1-yl)methyl (2S,3R)-2,3-dihydroxy-2-isopropylbutanoateBUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, ((1R,7AR)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2S,3R)-
Molecular Weight
285.190
Molecular Weight
285.38
Molecular Formula
C15H27NO4
Molecular Formula
C15H27NO4
Molecular Formula
C15H27NO4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.106
Quantitative Estimate Of Drug Likeness（Qed）
0.731