IngredientID 5308
(3s,3's,8s,9r,9ar)-8-methoxy-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
C19H29NO5
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 7Ingredient: 1Target: 2Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5308
- Core Entity Id
- 9089
- Source Entity Count
- 1
- Preferred Name
- (3s,3's,8s,9r,9ar)-8-methoxy-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
- 24721470
- Smiles Canonical
- CC1CC(OC1=O)C2CCC3N2CCCC(C34CC(C(=O)O4)C)OC
- Molecular Formula
- C19H29NO5
- Molecular Weight
- 351.4430
- Inchikey
- TZPKEJFBTXRNTK-OSPICLMDSA-N
- Inchi
- InChI=1S/C19H29NO5/c1-11-9-14(24-17(11)21)13-6-7-15-19(10-12(2)18(22)25-19)16(23-3)5-4-8-20(13)15/h11-16H,4-10H2,1-3H3/t11-,12-,13-,14-,15+,16-,19+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@H]3N2CCC[C@@H]([C@@]34C[C@@H](C(=O)O4)C)OC
- Cas Id
- 66267-46-7
- Ob Score
- 13.1447
- Mol Logp
- 1.9016
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7080
- Polar Surface Area
- 65.0000
- Molecular Volume
- 249.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S,3'S,8S,9R,9Ar)-8-Methoxy-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'S,8S,9R,9aR)-8-methoxy-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'S,8S,9R,9aR)-8-methoxy-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's,8s,9r,9ar)-8-methoxy-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's,8s,9r,9ar)-8-methoxy-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'S,8S,9R,9aR)-3-[(2S,4S)-5-keto-4-methyl-tetrahydrofuran-2-yl]-8-methoxy-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
(3S,3'S,8S,9R,9aR)-8-methoxy-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'S,8S,9R,9aR)-8-methoxy-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'S,8S,9R,9aR)-8-methoxy-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
66267-46-7
Role
alias
Source
HERB_v2
Preferred
No
Name
66267-46-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-58106
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-58106
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-100758
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-100758
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stemonidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Stemonidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
stemonidine
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(3S,3'S,8S,9R,9aR)-3-[(2S,4S)-5-keto-4-methyl-tetrahydrofuran-2-yl]-8-methoxy-3'-methyl-spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-tetrahydrofuran]-2'-one(3S,3'S,8S,9R,9aR)-8-methoxy-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'S,8S,9R,9aR)-8-methoxy-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'S,8S,9R,9aR)-8-methoxy-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'-one66267-46-7DA-58106Q-100758Stemonidine
Cross References
Trusted external identifiers retained for this final record.
Cas
66267-46-7
Herb
HBIN009622HBIN044775
Npass
NPC188658
Tcmid
24557
Tcmsp
MOL009435
Sym Map
SMIT02181SMIT10565
Tcm Id
77223960
Pub Chem
24721470
Tcmbank
TCMBANKIN005616TCMBANKIN039884
Etcm Ingredient
(3S,3'S,8S,9R,9aR)-8-methoxy-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-D85080A3AA11
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C19H29NO5/c1-11-9-14(24-17(11)21)13-6-7-15-19(10-12(2)18(22)25-19)16(23-3)5-4-8-20(13)15/h11-16H,4-10H2,1-3H3/t11-,12-,13-,14-,15+,16-,19+/m0/s1
Mol Wt
351.4430000000001
Cas Id
66267-46-7
Smiles
CC1CC(OC1=O)C2CCC3N2CCCC(C34CC(C(=O)O4)C)OC
37 Flag
37
C Count
19
Mol Log P
1.9016
N Count
1
O Count
5
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
TZPKEJFBTXRNTK-OSPICLMDSA-N
Ob Score
13.14467913.1446794613.145
Suppress
0
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/百部/对叶百部Stemona tuberosa Lour/Structure/stemonidine.mol2
Num Hdonors
0
Num H Donors
0
Drug Likeness
0.708
Num Hacceptors
6
Isomeric Smiles
C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@H]3N2CCC[C@@H]([C@@]34C[C@@H](C(=O)O4)C)OC
Molecule Weight
351.49
Num H Acceptors
6
Canonical Smiles
CC1CC(OC1=O)C2CCC3N2CCCC(C34CC(C(=O)O4)C)OC
Herb Alias Names
Stemonidine66267-46-7DA-58106Q-100758
Molecular Weight
351.200
Molecular Volume
249
Molecular Weight
351.44
Molecule Formula
C17H27NO2|C19H29NO5
Molecular Formula
C19H29NO5
Molecular Formula
C19H29NO5
Molecular Formula
C19H29NO5
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
65
Fda Maximum Daily Dose (Fdamdd)
0.557
Quantitative Estimate Of Drug Likeness（Qed）
0.708