ITCMDBv1
IngredientID 5307

(3s,3'r,4'r,9s,9as)-4'-hydroxy-3'-methyl-3-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one

C18H27NO5

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Herb: 2Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5307
Core Entity Id
9088
Source Entity Count
1
Preferred Name
(3s,3'r,4'r,9s,9as)-4'-hydroxy-3'-methyl-3-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
Name En
Pubchem Id
11537361
Smiles Canonical
CC1CC(OC1=O)C2CCC3N2CCCCC34C(C(C(=O)O4)C)O
Molecular Formula
C18H27NO5
Molecular Weight
337.4160
Inchikey
UWDIPKSFCOQITE-PDKNDOMISA-N
Inchi
InChI=1S/C18H27NO5/c1-10-9-13(23-16(10)21)12-5-6-14-18(7-3-4-8-19(12)14)15(20)11(2)17(22)24-18/h10-15,20H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15+,18-/m0/s1
Isomeric Smiles
C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCCC[C@@]34[C@@H]([C@H](C(=O)O4)C)O
Cas Id
885056-81-5
Ob Score
85.5180
Mol Logp
1.2475
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.7260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3S,3'R,4'R,9S,9As)-4'-Hydroxy-3'-Methyl-3-[(2S,4S)-4-Methyl-5-Oxooxolan-2-Yl]Spiro[1,2,3,5,6,7,8,9A-Octahydropyrrolo[1,2-A]Azepine-9,5'-Oxolane]-2'-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s,3'r,4'r,9s,9as)-4'-hydroxy-3'-methyl-3-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,3'r,4'r,9s,9as)-4'-hydroxy-3'-methyl-3-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(1,2,3,5,6,7,8,9a-octahydropyrrolo(1,2-a)azepine-9,5'-oxolane)-2'-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(1,2,3,5,6,7,8,9a-octahydropyrrolo(1,2-a)azepine-9,5'-oxolane)-2'-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxo-2-tetrahydrofuranyl]-2'-spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxo-oxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxo-tetrahydrofuran-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]-2'-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3-[(2S,4S)-5-keto-4-methyl-tetrahydrofuran-2-yl]-3'-methyl-spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]-2'-one
Role
alias
Source
TCMBank
Preferred
No
Name
885056-81-5
Role
alias
Source
HERB_v2
Preferred
No
Name
885056-81-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tuberospironine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tuberospironine
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(1,2,3,5,6,7,8,9a-octahydropyrrolo(1,2-a)azepine-9,5'-oxolane)-2'-one(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxo-2-tetrahydrofuranyl]-2'-spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]one(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxo-oxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxo-tetrahydrofuran-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]-2'-one(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3-[(2S,4S)-5-keto-4-methyl-tetrahydrofuran-2-yl]-3'-methyl-spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]-2'-one885056-81-5Tuberospironine

Cross References

Trusted external identifiers retained for this final record.

Cas
885056-81-5
Herb
HBIN009621
Npass
NPC201608
Tcmsp
MOL009441
Sym Map
SMIT10570
Pub Chem
11537361
Tcmbank
TCMBANKIN034617
Etcm Ingredient
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
Itcmdb Generated
ITX-INGREDIENT-CF3587D4F735

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C18H27NO5/c1-10-9-13(23-16(10)21)12-5-6-14-18(7-3-4-8-19(12)14)15(20)11(2)17(22)24-18/h10-15,20H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15+,18-/m0/s1
Mol Wt
337.4160000000001
Cas Id
885056-81-5
Mol Log P
1.2475
Version
v1,v2
In Ch Ikey
UWDIPKSFCOQITE-PDKNDOMISA-N
Ob Score
85.51885.51848585.51848529
Suppress
0
Num Hdonors
1
Drug Likeness
0.726
Num Hacceptors
6
Isomeric Smiles
C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCCC[C@@]34[C@@H]([C@H](C(=O)O4)C)O
Molecule Weight
337.46
Canonical Smiles
CC1CC(OC1=O)C2CCC3N2CCCCC34C(C(C(=O)O4)C)O
Herb Alias Names
Tuberospironine(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(1,2,3,5,6,7,8,9a-octahydropyrrolo(1,2-a)azepine-9,5'-oxolane)-2'-one885056-81-5
Molecular Weight
337.190
Molecular Weight
337.41
Molecular Formula
C18H27NO5
Molecular Formula
C18H27NO5
Molecular Formula
C18H27NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.499
Quantitative Estimate Of Drug Likeness（Qed）
0.726