Relationship Network
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11156
- Core Entity Id
- 15566
- Source Entity Count
- 1
- Preferred Name
- Apohyoscine
- Name En
- Pubchem Id
- 3083622
- Smiles Canonical
- CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4
- Molecular Formula
- C17H19NO3
- Molecular Weight
- 285.3430
- Inchikey
- JJNVDCBKBUSUII-LHIUVBILSA-N
- Inchi
- InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15-,16+
- Isomeric Smiles
- CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(=C)C4=CC=CC=C4
- Cas Id
- 535-26-2
- Ob Score
- 46.4729
- Mol Logp
- 1.8554
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Apohyoscine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aposcopolamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Apohyoscine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Apohyoscine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Apohyoscine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aposcopolamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aposcopolamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aposcopolamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aposcopolamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
apohyoscine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
apohyoscine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
aposcopolamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4S,5S,7S)-9-Methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-yl 2-phenylacrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4S,5S,7S)-9-Methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-yl 2-phenylacrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 2-Phenylprop-2-enoate (Apohyoscine)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 2-Phenylprop-2-enoate (Apohyoscine)
Role
alias
Source
HERB_v2
Preferred
No
Name
1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epoxy-, atropate (ester)
Role
alias
Source
HERB_v2
Preferred
No
Name
1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epoxy-, atropate (ester)
Role
alias
Source
itcmdb_public
Preferred
No
Name
535-26-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
535-26-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
535-26-2
Role
alias
Source
TCMBank
Preferred
No
Name
535-26-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Apohyoscine
Role
alias
Source
HERB_v2
Preferred
No
Name
Apohyoscine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aposcopolamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aposcopolamin
Role
alias
Source
HERB_v2
Preferred
No
Name
Aposcopolamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aposcopolamine
Role
alias
Source
TCMBank
Preferred
No
Name
Aposcopolamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Aposcopolamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prestwick_216
Role
alias
Source
SymMap_v2
Preferred
No
Name
Prestwick_216
Role
alias
Source
TCMBank
Preferred
No
Name
RQ98RV32RG
Role
alias
Source
itcmdb_public
Preferred
No
Name
RQ98RV32RG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-RQ98RV32RG
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-RQ98RV32RG
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Aposcopolamine(1R,2R,4S,5S,7S)-9-Methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-yl 2-phenylacrylate(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 2-Phenylprop-2-enoate (Apohyoscine)1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epoxy-, atropate (ester)535-26-2AposcopolaminPrestwick_216RQ98RV32RGUNII-RQ98RV32RG[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
535-26-2
Herb
HBIN016513HBIN016515
Npass
NPC191830
Tcmid
1534
Tcmsp
MOL011092MOL011093
Sym Map
SMIT12042SMIT14344
Pub Chem
30836224429944486617641993298104494
Tcmbank
TCMBANKIN034809TCMBANKIN040412
Etcm Ingredient
Aposcopolamineapohyoscine
Itcmdb Generated
ITX-INGREDIENT-B1FDD5E51901ITX-INGREDIENT-F7002A114154
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15-,16+
Mol Wt
285.343
Cas Id
535-26-2
Smiles
CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4
Mol Log P
1.8554
Version
v1,v2
In Ch Ikey
JJNVDCBKBUSUII-LHIUVBILSA-N
Ob Score
46.47292446.4729241746.473
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/01534.mol2
Reference
3
Num Hdonors
0
Drug Likeness
0.483
Num Hacceptors
4
Isomeric Smiles
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(=C)C4=CC=CC=C4
Molecule Weight
285.37
Canonical Smiles
CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4
Herb Alias Names
Aposcopolamine535-26-2UNII-RQ98RV32RGRQ98RV32RG1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epoxy-, atropate (ester)[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate(1R,2R,4S,5S,7S)-9-Methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-yl 2-phenylacrylateAposcopolamin(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 2-Phenylprop-2-enoate (Apohyoscine)
Molecular Weight
285.140
Molecular Weight
285.34285.34 g/mol
Molecule Formula
C17H19NO3
Molecular Formula
C17H19NO3
Molecular Formula
C17H19NO3
Molecular Formula
C17H19NO3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.982
Quantitative Estimate Of Drug Likeness（Qed）
0.483