ITCMDBv1
IngredientID 11843

Auricularine

C33H42N4

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: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11843
Core Entity Id
16333
Source Entity Count
1
Preferred Name
Auricularine
Name En
Pubchem Id
441990
Smiles Canonical
CC1=CC2C(C(C34C2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C
Molecular Formula
C33H42N4
Molecular Weight
494.7270
Inchikey
RTHNIWHULJBNTJ-BXFVMDGOSA-N
Inchi
InChI=1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/t25-,28-,29-,32+,33+/m0/s1
Isomeric Smiles
CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C
Cas Id
Ob Score
Mol Logp
6.3731
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
4
Drug Likeness
0.4140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Auricularine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Auricularine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Auricularine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
auricularine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
73706-32-8
Role
alias
Source
HERB_v2
Preferred
No
Name
73706-32-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C25
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C25
Role
alias
Source
HERB_v2
Preferred
No
Name
C09043
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09043
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2927
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2927
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4165417
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4165417
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40331704
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40331704
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-dimethyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-dimethyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105884
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105884
Role
alias
Source
itcmdb_public
Preferred
No
Name
耳草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Auricled Hedyotis
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

73706-32-8AC1L9C25C09043CHEBI:2927CHEMBL4165417DTXSID40331704N,N-dimethyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamineQ27105884耳草ER CAOAuricled Hedyotis

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017371
Npass
NPC135884
Tcmid
2013
Pub Chem
441990
Tcmbank
TCMBANKIN006610TCMBANKIN050868
Etcm Ingredient
Auricularine
Itcmdb Generated
ITX-INGREDIENT-9145F27D5224ITX-INGREDIENT-5CF91D374A16

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/t25-,28-,29-,32+,33+/m0/s1
Mol Wt
494.7270000000003
Smiles
CC1=CC2C(C(C34C2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C
Mol Log P
6.373100000000006
In Ch Ikey
RTHNIWHULJBNTJ-BXFVMDGOSA-N
Tcm Name
耳草
Tcm Name2
ER CAO
Mol2 Path
/TCM_database/2003_3d_all/742.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Auricled Hedyotis
Drug Likeness
0.414
Num Hacceptors
3
Isomeric Smiles
CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C
Canonical Smiles
CC1=CC2C(C(C34C2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C
Herb Alias Names
73706-32-8C09043N,N-dimethyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamineAC1L9C25CHEBI:2927CHEMBL4165417DTXSID40331704Q27105884
Molecular Weight
494.340
Molecular Weight
494.7 g/mol
Molecular Formula
C33H42N4
Molecular Formula
C33H42N4
Molecular Formula
C33H42N4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.973
Quantitative Estimate Of Drug Likeness（Qed）
0.414