ITCMDBv1
IngredientID 13984

Celacinnine

C25H31N3O2

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Relationship Network

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

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Herb: 3Ingredient: 1Target: 4Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13984
Core Entity Id
18711
Source Entity Count
1
Preferred Name
Celacinnine
Name En
Pubchem Id
6452921
Smiles Canonical
N1(C(=O)\C([H])=C(\c2c([H])c([H])c([H])c([H])c2[H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C1([H])[ H]
Molecular Formula
C25H31N3O2
Molecular Weight
405.5420
Inchikey
OROFOUPCOTVAJQ-NSFRLNINSA-N
Inchi
InChI=1S/C25H31N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-16-7-8-18-28(19-9-17-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-6,10-15,23,26H,7-9,16-20H2,(H,27,29)/b15-14+/t23-/m0/s1
Isomeric Smiles
C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3
Cas Id
53938-05-9
Ob Score
28.9841
Mol Logp
3.5495
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.7680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Celacinnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Celacinnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Celacinnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Celacinnine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Celacinnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
雷公藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LEI GONG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Threewingnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-celacinnine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-celacinnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-phenyl-9-((2E)-3-phenylprop-2-enoyl)-1,5,9-triazacyclotridecan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-phenyl-9-[(2E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Celacinnine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Celacinnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,9-Triazacyclotridecan-4-one, 9-(1-oxo-3-phenyl-2-propenyl)-2-phenyl-, (S-(E))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,9-Triazacyclotridecan-4-one, 9-(1-oxo-3-phenyl-2-propenyl)-2-phenyl-, (S-(E))-
Role
alias
Source
HERB_v2
Preferred
No
Name
53938-05-9
Role
alias
Source
HERB_v2
Preferred
No
Name
53938-05-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132186
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132186
Role
alias
Source
itcmdb_public
Preferred
No
Name
Celallocinnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(S)-(-)-celacinnine
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O56EB
Role
alias
Source
TCMBank
Preferred
No
Name
celallocinnine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

雷公藤LEI GONG TENGCommon Threewingnut(-)-celacinnine(2S)-2-phenyl-9-((2E)-3-phenylprop-2-enoyl)-1,5,9-triazacyclotridecan-4-one(2S)-2-phenyl-9-[(2E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one(2S)-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one(S)-Celacinnine1,5,9-Triazacyclotridecan-4-one, 9-(1-oxo-3-phenyl-2-propenyl)-2-phenyl-, (S-(E))-53938-05-9CHEBI:132186Celallocinnine(S)-(-)-celacinnineAC1O56EB

Cross References

Trusted external identifiers retained for this final record.

Cas
53938-05-9
Herb
HBIN020020HBIN020023
Npass
NPC58025
Tcmid
33573360
Tcmsp
MOL003207MOL003209
Sym Map
SMIT05323SMIT05325SMIT14610SMIT14612
Pub Chem
6452921
Tcmbank
TCMBANKIN055381TCMBANKIN055383TCMBANKIN058624
Etcm Ingredient
CelacinnineCelallocinnine
Itcmdb Generated
ITX-INGREDIENT-9B565D0721EBITX-INGREDIENT-FE9686316C89ITX-INGREDIENT-A953C87534B0ITX-INGREDIENT-FF58CD3979D8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H31N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-16-7-8-18-28(19-9-17-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-6,10-15,23,26H,7-9,16-20H2,(H,27,29)/b15-14+/t23-/m0/s1
Mol Wt
405.5420000000001
Cas Id
53938-05-9
Smiles
N1(C(=O)\C([H])=C(\c2c([H])c([H])c([H])c([H])c2[H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C1([H])[ H]
Mol Log P
3.549500000000002
Version
v1,v2
In Ch Ikey
OROFOUPCOTVAJQ-NSFRLNINSA-N
Ob Score
28.9841120528.98411205;83.47184251
Suppress
1
Tcm Name
雷公藤
Tcm Name2
LEI GONG TENG
Mol2 Path
/TCM_database/2003_3d_all/1275.mol2
Reference
2
Num Hdonors
2
Tcm Name En
Common Threewingnut
Drug Likeness
0.768
Num Hacceptors
3
Isomeric Smiles
C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3
Molecule Weight
405.59
Canonical Smiles
C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C=CC3=CC=CC=C3
Herb Alias Names
(-)-celacinnine53938-05-9(S)-Celacinnine(S)-(-)-celacinnine(2S)-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-oneCHEBI:1321861,5,9-Triazacyclotridecan-4-one, 9-(1-oxo-3-phenyl-2-propenyl)-2-phenyl-, (S-(E))-(2S)-2-phenyl-9-[(2E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one(2S)-2-phenyl-9-((2E)-3-phenylprop-2-enoyl)-1,5,9-triazacyclotridecan-4-one
Molecular Weight
405.240
Molecular Weight
405.5 g/mol
Molecule Formula
C25H31N3O2
Molecular Formula
C25H31N3O2
Molecular Formula
C25H31N3O2
Molecular Formula
C25H31N3O2
Num Rotatable Bonds
3
Link Ingredient Id
5323.0
Fda Maximum Daily Dose (Fdamdd)
0.802
Quantitative Estimate Of Drug Likeness（Qed）
0.768