ITCMDBv1
IngredientID 9944

Akagerine

C20H24N2O2

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9944
Core Entity Id
14221
Source Entity Count
1
Preferred Name
Akagerine
Name En
Pubchem Id
11969719
Smiles Canonical
CC=C(C=O)C1CC2C3=C(CCN2C)C4=CC=CC=C4N3C(C1)O
Molecular Formula
C20H24N2O2
Molecular Weight
324.4240
Inchikey
LGSDYQBPJKYJCT-YTLNUPAMSA-N
Inchi
InChI=1S/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3/b13-3-/t14-,18+,19+/m1/s1
Isomeric Smiles
C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(CCN2C)C4=CC=CC=C4N3[C@H](C1)O
Cas Id
Ob Score
Mol Logp
3.2164
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.6810
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Akagerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Akagerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Akagerine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
akagerine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Strychnos jobertiana (Loganiaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(-)-Akagerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Akagerine
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-[(5S,7R,9S)-9-hydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-[(5S,7R,9S)-9-hydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(alphaE)-alpha-Ethylidene-1,2,3,3aalpha,4,5,6,7-octahydro-7alpha-hydroxy-3-methyl-3,7a-diazacyclohepta[jk]fluorene-5beta-acetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(alphaE)-alpha-Ethylidene-1,2,3,3aalpha,4,5,6,7-octahydro-7alpha-hydroxy-3-methyl-3,7a-diazacyclohepta[jk]fluorene-5beta-acetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7a-Diazacyclohepta(jk)fluorene-5-acetaldehyde, alpha-ethylidene-1,2,3,3a,4,5,6,7-octahydro-7-hydroxy-3-methyl-, (3aS-(3aalpha,5beta(E),7alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7a-Diazacyclohepta(jk)fluorene-5-acetaldehyde, alpha-ethylidene-1,2,3,3a,4,5,6,7-octahydro-7-hydroxy-3-methyl-, (3aS-(3aalpha,5beta(E),7alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
56519-07-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
56519-07-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040750259
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040750259
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518370
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL518370
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL166272
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL166272
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Strychnos jobertiana (Loganiaceae)(-)-Akagerine(E)-2-[(5S,7R,9S)-9-hydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal(alphaE)-alpha-Ethylidene-1,2,3,3aalpha,4,5,6,7-octahydro-7alpha-hydroxy-3-methyl-3,7a-diazacyclohepta[jk]fluorene-5beta-acetaldehyde3,7a-Diazacyclohepta(jk)fluorene-5-acetaldehyde, alpha-ethylidene-1,2,3,3a,4,5,6,7-octahydro-7-hydroxy-3-methyl-, (3aS-(3aalpha,5beta(E),7alpha))-56519-07-4AKOS040750259CHEMBL518370SCHEMBL166272

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014999
Npass
NPC21025
Tcmid
817
Pub Chem
11969719643662
Tcmbank
TCMBANKIN037199
Etcm Ingredient
akagerine
Itcmdb Generated
ITX-INGREDIENT-31093BC47366

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3/b13-3-/t14-,18+,19+/m1/s1
Mol Wt
324.424
Mol Log P
3.216400000000002
In Ch Ikey
LGSDYQBPJKYJCT-YTLNUPAMSA-N
Tcm Name2
Strychnos jobertiana (Loganiaceae)
Mol2 Path
/TCM_database/2007_3d_all/00817.mol2
Reference
1521, 3471
Num Hdonors
1
Drug Likeness
0.681
Num Hacceptors
4
Isomeric Smiles
C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(CCN2C)C4=CC=CC=C4N3[C@H](C1)O
Canonical Smiles
CC=C(C=O)C1CC2C3=C(CCN2C)C4=CC=CC=C4N3C(C1)O
Herb Alias Names
56519-07-4(-)-Akagerine3,7a-Diazacyclohepta(jk)fluorene-5-acetaldehyde, alpha-ethylidene-1,2,3,3a,4,5,6,7-octahydro-7-hydroxy-3-methyl-, (3aS-(3aalpha,5beta(E),7alpha))-(E)-2-[(5S,7R,9S)-9-hydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enalSCHEMBL166272CHEMBL518370(alphaE)-alpha-Ethylidene-1,2,3,3aalpha,4,5,6,7-octahydro-7alpha-hydroxy-3-methyl-3,7a-diazacyclohepta[jk]fluorene-5beta-acetaldehydeAKOS040750259
Molecular Weight
324.180
Molecular Weight
324.4 g/mol
Molecular Formula
C20H24N2O2
Molecular Formula
C20H24N2O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.995
Quantitative Estimate Of Drug Likeness（Qed）
0.681