IngredientID 4578

3-isorauniticine pseudoindoxyl

C21H24N2O4

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4578
Core Entity Id: 8279
Source Entity Count: 1
Preferred Name: 3-isorauniticine pseudoindoxyl
Name En
Pubchem Id: 181921
Smiles Canonical: CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C(=O)C5=CC=CC=C5N4
Molecular Formula: C21H24N2O4
Molecular Weight: 368.4330
Inchikey: PXVFCFIYPGUUNJ-UHFFFAOYSA-N
Inchi: InChI=1S/C21H24N2O4/c1-12-15-10-23-8-7-21(19(24)13-5-3-4-6-17(13)22-21)18(23)9-14(15)16(11-27-12)20(25)26-2/h3-6,11-12,14-15,18,22H,7-10H2,1-2H3
Isomeric Smiles: CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C(=O)C5=CC=CC=C5N4
Cas Id
Ob Score
Mol Logp: 2.2196
Num H Donors: 1
Num H Acceptors: 6
Num Rotatable Bonds: 1
Drug Likeness: 0.7670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3-Isorauniticine pseudoindoxyl

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-Isorauniticine pseudoindoxyl

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-isorauniticine pseudoindoxyl

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-isorauniticine pseudoindoxyl

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-Isoreserpiline pseudoindoxyl, 10,11-didemethoxy-, (3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

3-Isoreserpiline pseudoindoxyl, 10,11-didemethoxy-, (3beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

88335-34-6

Role

alias

Source

HERB_v2

Preferred

Name

88335-34-6

Role

alias

Source

itcmdb_public

Preferred

Name

88335-35-7

Role

alias

Source

HERB_v2

Preferred

Name

88335-35-7

Role

alias

Source

itcmdb_public

Preferred

Name

88375-63-7

Role

alias

Source

HERB_v2

Preferred

Name

88375-63-7

Role

alias

Source

itcmdb_public

Preferred

Name

Akuammigine pseudoindoxyl

Role

alias

Source

HERB_v2

Preferred

Name

Akuammigine pseudoindoxyl

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001008063

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001008063

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl 1'-methyl-3-oxo-1,3,5',5'a,7',8',10',10'a-octahydro-1'H,4'aH-spiro[indole-2,6'-pyrano[3,4-f]indolizine]-4'-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl 1'-methyl-3-oxo-1,3,5',5'a,7',8',10',10'a-octahydro-1'H,4'aH-spiro[indole-2,6'-pyrano[3,4-f]indolizine]-4'-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

Rauniticine pseudoindoxyl

Role

alias

Source

HERB_v2

Preferred

Name

Rauniticine pseudoindoxyl

Role

alias

Source

itcmdb_public

Preferred

Name

Spiro(2H-indole-2,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylic acid, 1,3,5',5'a,7',8',10',10'a-octahydro-1'-methyl-3-oxo-, methyl ester, (1'R,2S,4'aS,5'aR,10'aS)-

Role

alias

Source

HERB_v2

Preferred

Name

Spiro(2H-indole-2,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylic acid, 1,3,5',5'a,7',8',10',10'a-octahydro-1'-methyl-3-oxo-, methyl ester, (1'R,2S,4'aS,5'aR,10'aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

3-isorauniticine pseudoindoxyl;akuammigine pseudoindoxyl;rauniticine pseudoindoxyl

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

3-Isoreserpiline pseudoindoxyl, 10,11-didemethoxy-, (3beta)-88335-34-688335-35-788375-63-7Akuammigine pseudoindoxylDTXSID001008063Methyl 1'-methyl-3-oxo-1,3,5',5'a,7',8',10',10'a-octahydro-1'H,4'aH-spiro[indole-2,6'-pyrano[3,4-f]indolizine]-4'-carboxylateRauniticine pseudoindoxylSpiro(2H-indole-2,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylic acid, 1,3,5',5'a,7',8',10',10'a-octahydro-1'-methyl-3-oxo-, methyl ester, (1'R,2S,4'aS,5'aR,10'aS)-3-isorauniticine pseudoindoxyl;akuammigine pseudoindoxyl;rauniticine pseudoindoxyl

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN008777HBIN015028HBIN041952

Tcmid

1164118540826

Pub Chem

181921

Tcmbank

TCMBANKIN029756TCMBANKIN060386

Etcm Ingredient

3-Isorauniticine pseudoindoxyl

Itcmdb Generated

ITX-INGREDIENT-1C3AD019184CITX-INGREDIENT-F03E0FFCADFE

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H24N2O4/c1-12-15-10-23-8-7-21(19(24)13-5-3-4-6-17(13)22-21)18(23)9-14(15)16(11-27-12)20(25)26-2/h3-6,11-12,14-15,18,22H,7-10H2,1-2H3

Mol Wt

368.433

Smiles

CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C(=O)C5=CC=CC=C5N4

Mol Log P

2.2196

In Ch Ikey

PXVFCFIYPGUUNJ-UHFFFAOYSA-N

Tcm Name

椭圆钩藤

Tcm Name2

TUO YUAN GOU TENG

Mol2 Path

/TCM_database/2007_3d_all/11644.mol2

Reference

5341

Num Hdonors

Tcm Name En

Elliptic Gambirplant*

Drug Likeness

0.767

Num Hacceptors

Isomeric Smiles

CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C(=O)C5=CC=CC=C5N4

Canonical Smiles

CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C(=O)C5=CC=CC=C5N4

Herb Alias Names

88335-34-6Akuammigine pseudoindoxylRauniticine pseudoindoxylDTXSID0010080633-Isoreserpiline pseudoindoxyl, 10,11-didemethoxy-, (3beta)-88335-35-788375-63-7Methyl 1'-methyl-3-oxo-1,3,5',5'a,7',8',10',10'a-octahydro-1'H,4'aH-spiro[indole-2,6'-pyrano[3,4-f]indolizine]-4'-carboxylateSpiro(2H-indole-2,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylic acid, 1,3,5',5'a,7',8',10',10'a-octahydro-1'-methyl-3-oxo-, methyl ester, (1'R,2S,4'aS,5'aR,10'aS)-

Molecular Weight

354.160

Molecular Weight

368.4 g/mol

Molecular Formula

C20H22N2O4

Molecular Formula

C21H24N2O4

Molecular Formula

C21H24N2O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.905

Quantitative Estimate Of Drug Likeness（Qed）

0.804