ITCMDBv1
IngredientID 30800

Protostrychnine

C21H24N2O3

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30800
Core Entity Id
37417
Source Entity Count
1
Preferred Name
Protostrychnine
Name En
Pubchem Id
124079393
Smiles Canonical
C1CN2CC(=CCO)C3CC2C14C5C3C(CC(=O)N5C6=CC=CC=C46)O
Molecular Formula
C21H24N2O3
Molecular Weight
352.4340
Inchikey
UBCAPJGELHAUQV-WNUJMAAFSA-N
Inchi
InChI=1S/C21H24N2O3/c24-8-5-12-11-22-7-6-21-14-3-1-2-4-15(14)23-18(26)10-16(25)19(20(21)23)13(12)9-17(21)22/h1-5,13,16-17,19-20,24-25H,6-11H2/b12-5-/t13-,16+,17-,19-,20-,21+/m0/s1
Isomeric Smiles
C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@@H]3[C@@H](CC(=O)N5C6=CC=CC=C46)O
Cas Id
Ob Score
Mol Logp
1.0469
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.7420
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Protostrychnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protostrychnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protostrychnine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protostrychnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
protostrychnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,11R,12R,13R,14E,19S,21S)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6-trien-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,11R,12R,13R,14E,19S,21S)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6-trien-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,11R,11aR,11bS,12R,13aS,14E)-11-hydroxy-14-(2-hydroxyethylidene)-2,3,10,11,11a,12,13,13a-octahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,11R,11aR,11bS,12R,13aS,14E)-11-hydroxy-14-(2-hydroxyethylidene)-2,3,10,11,11a,12,13,13a-octahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
71610-48-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
71610-48-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132663
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132663
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,11R,12R,13R,14E,19S,21S)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6-trien-9-one(3aR,11R,11aR,11bS,12R,13aS,14E)-11-hydroxy-14-(2-hydroxyethylidene)-2,3,10,11,11a,12,13,13a-octahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one71610-48-5CHEBI:132663

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040953
Npass
NPC200166
Tcmid
17980
Sym Map
SMIT17347
Pub Chem
124079393
Tcmbank
TCMBANKIN021254
Etcm Ingredient
Protostrychnine
Itcmdb Generated
ITX-INGREDIENT-DCB6BFD85F30

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H24N2O3/c24-8-5-12-11-22-7-6-21-14-3-1-2-4-15(14)23-18(26)10-16(25)19(20(21)23)13(12)9-17(21)22/h1-5,13,16-17,19-20,24-25H,6-11H2/b12-5-/t13-,16+,17-,19-,20-,21+/m0/s1
Mol Wt
352.434
Smiles
C1CN2CC(=CCO)C3CC2C14C5C3C(CC(=O)N5C6=CC=CC=C46)O
Mol Log P
1.046899999999999
Version
v1,v2
In Ch Ikey
UBCAPJGELHAUQV-WNUJMAAFSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.742
Num Hacceptors
4
Isomeric Smiles
C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@@H]3[C@@H](CC(=O)N5C6=CC=CC=C46)O
Canonical Smiles
C1CN2CC(=CCO)C3CC2C14C5C3C(CC(=O)N5C6=CC=CC=C46)O
Herb Alias Names
CHEBI:132663(3aR,11R,11aR,11bS,12R,13aS,14E)-11-hydroxy-14-(2-hydroxyethylidene)-2,3,10,11,11a,12,13,13a-octahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one(1R,11R,12R,13R,14E,19S,21S)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6-trien-9-one(1R,11R,12R,13R,14E,19S,21S)-11-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-one(3aR,11R,11aR,11bS,12R,13aS,14E)-11-hydroxy-14-(2-hydroxyethylidene)-2,3,10,11,11a,12,13,13a-octahydro-9H,11bH-1,12-ethanopyrido(1,2,3-lm)pyrrolo(2,3-d)carbazol-9-one71610-48-5
Molecular Weight
352.180
Molecular Weight
352.4 g/mol
Molecular Formula
C21H24N2O3
Molecular Formula
C21H24N2O3
Molecular Formula
C21H24N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.742