Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38978
- Core Entity Id
- 69424
- Source Entity Count
- 1
- Preferred Name
- 16-propoxystrychnine
- Name En
- Pubchem Id
- 5320723
- Smiles Canonical
- CCCOC12CC3C4C5CC(=O)N6C4C1(CCN2CC3=CCO5)C7=CC=CC=C76
- Molecular Formula
- C24H28N2O3
- Molecular Weight
- 392.4990
- Inchikey
- HSSPPKUPUVYOBZ-BHLWPHEPSA-N
- Inchi
- InChI=1S/C24H28N2O3/c1-2-10-29-24-13-16-15-7-11-28-19-12-20(27)26-18-6-4-3-5-17(18)23(24,22(26)21(16)19)8-9-25(24)14-15/h3-7,16,19,21-22H,2,8-14H2,1H3/t16?,19?,21?,22-,23-,24?/m0/s1
- Isomeric Smiles
- CCCOC12CC3C4[C@H]5[C@@]16CCN2CC3=CCOC4CC(=O)N5C7=CC=CC=C67
- Cas Id
- Ob Score
- 28.0450
- Mol Logp
- 2.8468
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-Propoxystrychnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16-Propoxystrychnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16-Propoxystrychnine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
16-propoxystrychnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-propoxystrychnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(8aS,13aS)-5a-propoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8aS,13aS)-5a-propoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
16-propoxystrychnine
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:228954
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228954
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8aS,13aS)-5a-propoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-oneCHEBI:228954
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001955
Npass
NPC104495
Tcmid
17920
Tcmsp
MOL011041
Sym Map
SMIT01242
Pub Chem
5320723
Tcmbank
TCMBANKIN029981
Etcm Ingredient
16-Propoxystrychnine
Itcmdb Generated
ITX-INGREDIENT-01DD531AB377
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H28N2O3/c1-2-10-29-24-13-16-15-7-11-28-19-12-20(27)26-18-6-4-3-5-17(18)23(24,22(26)21(16)19)8-9-25(24)14-15/h3-7,16,19,21-22H,2,8-14H2,1H3/t16?,19?,21?,22-,23-,24?/m0/s1
Mol Wt
392.4990000000001
Smiles
CCCOC12CC3C4C5CC(=O)N6C4C1(CCN2CC3=CCO5)C7=CC=CC=C76
Mol Log P
2.846800000000001
Version
v1,v2
In Ch Ikey
HSSPPKUPUVYOBZ-BHLWPHEPSA-N
Ob Score
28.04528.04529428.04529419
Suppress
0
Num Hdonors
0
Drug Likeness
0.742
Num Hacceptors
4
Isomeric Smiles
CCCOC12CC3C4[C@H]5[C@@]16CCN2CC3=CCOC4CC(=O)N5C7=CC=CC=C67
Molecule Weight
392.54
Canonical Smiles
CCCOC12CC3C4C5CC(=O)N6C4C1(CCN2CC3=CCO5)C7=CC=CC=C76
Herb Alias Names
CHEBI:228954(8aS,13aS)-5a-propoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Molecular Weight
392.210
Molecular Weight
392.54
Molecule Formula
C24H28N2O3
Molecular Formula
C24H28N2O3
Molecular Formula
C24H28N2O3
Molecular Formula
C24H28N2O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.929
Quantitative Estimate Of Drug Likeness（Qed）
0.742