ITCMDBv1
IngredientID 36214

Usambarine

C30H34N4

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36214
Core Entity Id
43444
Source Entity Count
1
Preferred Name
Usambarine
Name En
Pubchem Id
442121
Smiles Canonical
CN1CCC2=C(C1CC3CC4C5=C(CCN4CC3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27
Molecular Formula
C30H34N4
Molecular Weight
450.6300
Inchikey
JICXOAIUPFUZPK-DXBSEXLMSA-N
Inchi
InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/t19-,20-,27-,28-/m0/s1
Isomeric Smiles
CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27
Cas Id
Ob Score
Mol Logp
5.9898
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
0.3760
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Usambarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Usambarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
usambarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,12bS)-2-(((1S)-2-methyl-1,3,4,9-tetrahydropyrido(3,4-b)indol-1-yl)methyl)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,12bS)-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
Role
alias
Source
itcmdb_public
Preferred
No
Name
35226-29-0
Role
alias
Source
HERB_v2
Preferred
No
Name
35226-29-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CA8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CA8
Role
alias
Source
HERB_v2
Preferred
No
Name
C09250
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09250
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9911
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9911
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1214432
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1214432
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20331742
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20331742
Role
alias
Source
itcmdb_public
Preferred
No
Name
东非马钱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG FEI MA QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
East-African Poisonnut*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,12bS)-2-(((1S)-2-methyl-1,3,4,9-tetrahydropyrido(3,4-b)indol-1-yl)methyl)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizine(2S,3R,12bS)-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine(2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine35226-29-0AC1L9CA8C09250CHEBI:9911CHEMBL1214432DTXSID20331742东非马钱DONG FEI MA QIANEast-African Poisonnut*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047629
Npass
NPC229173
Tcmid
22260
Pub Chem
442121
Tcmbank
TCMBANKIN026192TCMBANKIN051084
Itcmdb Generated
ITX-INGREDIENT-D8227A128CF8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/t19-,20-,27-,28-/m0/s1
Mol Wt
450.6300000000001
Smiles
CN1CCC2=C(C1CC3CC4C5=C(CCN4CC3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27
Mol Log P
5.989800000000006
In Ch Ikey
JICXOAIUPFUZPK-DXBSEXLMSA-N
Tcm Name
东非马钱
Tcm Name2
DONG FEI MA QIAN
Mol2 Path
/TCM_database/2003_3d_all/8763.mol2
Reference
658
Num Hdonors
2
Tcm Name En
East-African Poisonnut*
Drug Likeness
0.376
Num Hacceptors
2
Isomeric Smiles
CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27
Canonical Smiles
CN1CCC2=C(C1CC3CC4C5=C(CCN4CC3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27
Herb Alias Names
35226-29-0(2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizineCHEBI:9911CHEMBL1214432DTXSID20331742C09250(2S,3R,12bS)-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizineAC1L9CA8(2S,3R,12bS)-2-(((1S)-2-methyl-1,3,4,9-tetrahydropyrido(3,4-b)indol-1-yl)methyl)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizine
Molecular Weight
450.6 g/mol
Molecular Formula
C30H34N4
Molecular Formula
C30H34N4
Num Rotatable Bonds
3