Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 2Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33917
- Core Entity Id
- 40896
- Source Entity Count
- 1
- Preferred Name
- Stemonine
- Name En
- Pubchem Id
- 155331
- Smiles Canonical
- CCC1C2C3CCC(N3CCCC2OC14C=C(C(=O)O4)C)C5CC(C(=O)O5)C
- Molecular Formula
- C22H31NO5
- Molecular Weight
- 389.4920
- Inchikey
- UINUUSQOLRQGNF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H31NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h11-12,14-19H,4-10H2,1-3H3
- Isomeric Smiles
- CCC1C2C3CCC(N3CCCC2OC14C=C(C(=O)O4)C)C5CC(C(=O)O5)C
- Cas Id
- 20460-41-7
- Ob Score
- 81.7467
- Mol Logp
- 2.8054
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stemonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stemonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stemonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stemonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
stemonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1'-Ethyl-4-methyl-8'-(4-methyl-5-oxooxolan-2-yl)-1',3'a,4',5',6',8',9',10',10'a,10'b-decahydro-5H-spiro[furan-2,2'-furo[3,2-c]pyrrolo[1,2-a]azepin]-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1'-Ethyl-4-methyl-8'-(4-methyl-5-oxooxolan-2-yl)-1',3'a,4',5',6',8',9',10',10'a,10'b-decahydro-5H-spiro[furan-2,2'-furo[3,2-c]pyrrolo[1,2-a]azepin]-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
27498-90-4
Role
alias
Source
HERB_v2
Preferred
No
Name
27498-90-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-ethyl-3'-methyl-11-(4-methyl-5-oxooxolan-2-yl)spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-ethyl-3'-methyl-11-(4-methyl-5-oxooxolan-2-yl)spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
69772-72-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
69772-72-1
Role
alias
Source
TCMBank
Preferred
No
Name
69772-72-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4E2D
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50989952
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50989952
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(furan-2(5H),2'-(2H)-furo(3,2-c)pyrrolo(1,2-a)azepin)-5-one, 1'-ethyl-1',3'a,4',5',6',8',9',10',10'a,10'b-decahydro-4-methyl-8'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(furan-2(5H),2'-(2H)-furo(3,2-c)pyrrolo(1,2-a)azepin)-5-one, 1'-ethyl-1',3'a,4',5',6',8',9',10',10'a,10'b-decahydro-4-methyl-8'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(furan-2(5H),2'-(2H)-furo(3,2-c)pyrrolo(1,2-a)azepin)-5-one, 1'-ethyl-1',3'a,4',5',6',8',9',10',10'a,10'b-decahydro-4-methyl-8'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Stemonine
Role
alias
Source
TCMBank
Preferred
No
Name
stemoninine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1'-Ethyl-4-methyl-8'-(4-methyl-5-oxooxolan-2-yl)-1',3'a,4',5',6',8',9',10',10'a,10'b-decahydro-5H-spiro[furan-2,2'-furo[3,2-c]pyrrolo[1,2-a]azepin]-5-one27498-90-43-ethyl-3'-methyl-11-(4-methyl-5-oxooxolan-2-yl)spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one69772-72-1AC1L4E2DDTXSID50989952Spiro(furan-2(5H),2'-(2H)-furo(3,2-c)pyrrolo(1,2-a)azepin)-5-one, 1'-ethyl-1',3'a,4',5',6',8',9',10',10'a,10'b-decahydro-4-methyl-8'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-stemoninine
Cross References
Trusted external identifiers retained for this final record.
Cas
20460-41-7
Herb
HBIN044776
Npass
NPC308122
Tcmid
20291
Tcmsp
MOL009431
Sym Map
SMIT00296
Tcm Id
23961771
Pub Chem
155331
Tcmbank
TCMBANKIN011556
Etcm Ingredient
Stemonine
Itcmdb Generated
ITX-INGREDIENT-2006E3C33BC9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H31NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h11-12,14-19H,4-10H2,1-3H3
Mol Wt
389.4920000000002
Cas Id
20460-41-7
Smiles
CCC1C2C3CCC(N3CCCC2OC14C=C(C(=O)O4)C)C5CC(C(=O)O5)C
Mol Log P
2.805400000000001
Version
v1,v2
In Ch Ikey
UINUUSQOLRQGNF-UHFFFAOYSA-N
Ob Score
81.7466567481.74665781.747
Suppress
0
Num Hdonors
0
Drug Likeness
0.677
Num Hacceptors
6
Isomeric Smiles
CCC1C2C3CCC(N3CCCC2OC14C=C(C(=O)O4)C)C5CC(C(=O)O5)C
Molecule Weight
389.54
Canonical Smiles
CCC1C2C3CCC(N3CCCC2OC14C=C(C(=O)O4)C)C5CC(C(=O)O5)C
Herb Alias Names
69772-72-13-ethyl-3'-methyl-11-(4-methyl-5-oxooxolan-2-yl)spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-oneSpiro(furan-2(5H),2'-(2H)-furo(3,2-c)pyrrolo(1,2-a)azepin)-5-one, 1'-ethyl-1',3'a,4',5',6',8',9',10',10'a,10'b-decahydro-4-methyl-8'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-3-ethyl-3'-methyl-11-(4-methyl-5-oxooxolan-2-yl)spiro(5-oxa-10-azatricyclo(8.3.0.02,6)tridecane-4,5'-furan)-2'-oneDTXSID509899521'-Ethyl-4-methyl-8'-(4-methyl-5-oxooxolan-2-yl)-1',3'a,4',5',6',8',9',10',10'a,10'b-decahydro-5H-spiro[furan-2,2'-furo[3,2-c]pyrrolo[1,2-a]azepin]-5-one27498-90-4
Molecular Weight
307.180
Molecular Weight
375.5
Molecule Formula
C17H25NO4
Molecular Formula
C17H25NO4
Molecular Formula
C22H33NO4
Molecular Formula
C22H31NO5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.413
Quantitative Estimate Of Drug Likeness（Qed）
0.691