IngredientID 14132

Chaksine

C22H38N6O4

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: 4Ingredient: 1Links: 4

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14132
Core Entity Id: 18877
Source Entity Count: 1
Preferred Name: Chaksine
Name En
Pubchem Id: 135438603
Smiles Canonical: CC1CCCC(C(=O)OCC(CCCC(C(=O)OC1)C2CNC(=N2)N)C)C3CNC(=N3)N
Molecular Formula: C22H38N6O4
Molecular Weight: 450.5840
Inchikey: CGGAHJGHSHWGLE-WJQMWINMSA-N
Inchi: InChI=1S/C22H38N6O4/c1-13-5-3-7-15(17-9-25-21(23)27-17)20(30)32-12-14(2)6-4-8-16(19(29)31-11-13)18-10-26-22(24)28-18/h13-18H,3-12H2,1-2H3,(H3,23,25,27)(H3,24,26,28)/t13-,14-,15-,16-,17+,18+/m1/s1
Isomeric Smiles: C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]2CNC(=N2)N)C)[C@@H]3CNC(=N3)N
Cas Id: 486-53-3
Ob Score: 65.6340
Mol Logp: 0.5046
Num H Donors: 4
Num H Acceptors: 10
Num Rotatable Bonds: 2
Drug Likeness: 0.4440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Chaksine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Chaksine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Chaksine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Chaksine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chaksine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(3R,7R,11R,15R)-3,11-bis[(4R)-2-amino-4,5-dihydro-3H-imidazol-4-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione

Role

alias

Source

TCMBank

Preferred

Name

(3R,7R,11R,15R)-3,11-bis[(4R)-2-amino-4,5-dihydro-3H-imidazol-4-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-quinone

Role

alias

Source

TCMBank

Preferred

Name

(3r,7r,11r,15r)-3,11-bis[(5r)-2-amino-4,5-dihydro-1h-imidazol-5-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(3r,7r,11r,15r)-3,11-bis[(5r)-2-amino-4,5-dihydro-1h-imidazol-5-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,9-Dioxacyclohexadecane-2,10-dione, 3,11-bis(2-amino-4,5-dihydro-1H-imidazol-4-yl)-7,15-dimethyl-, (3R-(3R*(R*),7R*,11R*(R*),15R*))-

Role

alias

Source

HERB_v2

Preferred

Name

1,9-Dioxacyclohexadecane-2,10-dione, 3,11-bis(2-amino-4,5-dihydro-1H-imidazol-4-yl)-7,15-dimethyl-, (3R-(3R*(R*),7R*,11R*(R*),15R*))-

Role

alias

Source

TCMBank

Preferred

Name

1,9-Dioxacyclohexadecane-2,10-dione, 3,11-bis(2-amino-4,5-dihydro-1H-imidazol-4-yl)-7,15-dimethyl-, (3R-(3R*(R*),7R*,11R*(R*),15R*))-

Role

alias

Source

itcmdb_public

Preferred

Name

486-53-3

Role

alias

Source

itcmdb_public

Preferred

Name

486-53-3

Role

alias

Source

HERB_v2

Preferred

Name

486-53-3

Role

alias

Source

TCMBank

Preferred

Name

AC1L3RB7

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L3RB7

Role

alias

Source

HERB_v2

Preferred

Name

C09940

Role

alias

Source

HERB_v2

Preferred

Name

C09940

Role

alias

Source

TCMBank

Preferred

Name

C09940

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3569

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:3569

Role

alias

Source

HERB_v2

Preferred

Name

LS-62215

Role

alias

Source

HERB_v2

Preferred

Name

LS-62215

Role

alias

Source

itcmdb_public

Preferred

Name

chaksine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3R,7R,11R,15R)-3,11-bis[(4R)-2-amino-4,5-dihydro-3H-imidazol-4-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione(3R,7R,11R,15R)-3,11-bis[(4R)-2-amino-4,5-dihydro-3H-imidazol-4-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-quinone(3r,7r,11r,15r)-3,11-bis[(5r)-2-amino-4,5-dihydro-1h-imidazol-5-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione1,9-Dioxacyclohexadecane-2,10-dione, 3,11-bis(2-amino-4,5-dihydro-1H-imidazol-4-yl)-7,15-dimethyl-, (3R-(3R*(R*),7R*,11R*(R*),15R*))-486-53-3AC1L3RB7C09940CHEBI:3569LS-62215

Cross References

Trusted external identifiers retained for this final record.

Cas

486-53-3

Herb

HBIN020187

Tcmid

3452

Tcmsp

MOL004450

Sym Map

SMIT06371SMIT14624

Tcm Id

24562245635804

Pub Chem

135438603

Tcmbank

TCMBANKIN025202

Etcm Ingredient

Chaksine

Itcmdb Generated

ITX-INGREDIENT-34DB68B523E6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C22H38N6O4/c1-13-5-3-7-15(17-9-25-21(23)27-17)20(30)32-12-14(2)6-4-8-16(19(29)31-11-13)18-10-26-22(24)28-18/h13-18H,3-12H2,1-2H3,(H3,23,25,27)(H3,24,26,28)/t13-,14-,15-,16-,17+,18+/m1/s1

Mol Wt

450.5840000000002

Cas Id

486-53-3

Smiles

CC1CCCC(C(=O)OCC(CCCC(C(=O)OC1)C2CNC(=N2)N)C)C3CNC(=N3)N

Mol Log P

0.504600000000005

Version

v1,v2

In Ch Ikey

CGGAHJGHSHWGLE-WJQMWINMSA-N

Ob Score

65.63465.6341765.63417036

Suppress

Num Hdonors

Drug Likeness

0.444

Num Hacceptors

Isomeric Smiles

C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]2CNC(=N2)N)C)[C@@H]3CNC(=N3)N

Molecule Weight

450.66

Canonical Smiles

CC1CCCC(C(=O)OCC(CCCC(C(=O)OC1)C2CNC(=N2)N)C)C3CNC(=N3)N

Herb Alias Names

486-53-3C09940AC1L3RB7LS-62215(3r,7r,11r,15r)-3,11-bis[(5r)-2-amino-4,5-dihydro-1h-imidazol-5-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dioneCHEBI:35691,9-Dioxacyclohexadecane-2,10-dione, 3,11-bis(2-amino-4,5-dihydro-1H-imidazol-4-yl)-7,15-dimethyl-, (3R-(3R*(R*),7R*,11R*(R*),15R*))-

Molecular Weight

450.300

Molecular Weight

450.57

Molecule Formula

C22H40N6O4+2

Molecular Formula

C22H38N6O4

Molecular Formula

C22H38N6O4

Molecular Formula

C22H38N6O4

Num Rotatable Bonds

Link Ingredient Id

6371.0

Fda Maximum Daily Dose (Fdamdd)

0.950

Quantitative Estimate Of Drug Likeness（Qed）

0.444