ITCMDBv1
IngredientID 36215

Usambarensine

C29H28N4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36215
Core Entity Id
43445
Source Entity Count
1
Preferred Name
Usambarensine
Name En
Pubchem Id
5281413
Smiles Canonical
C1([H])([H])C([H])([H])N(C([H])([H])\C(=C([H])/C([H])([H])[H])\[C@@]([H])(C([H])([H])c2c(n([H])c(c([H])c([H])c([H])c3[H])c34)c4c([H])c([H])n2)C5([H])[H])[C@]5([H])c(n([H])c(c([H])c([H])c([H])c6[H])c67 )c17
Molecular Formula
C29H28N4
Molecular Weight
432.5710
Inchikey
VUMZOPMHFVDIMF-NLLHOBBWSA-N
Inchi
InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1
Isomeric Smiles
C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37
Cas Id
Ob Score
Mol Logp
6.3055
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.3210
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Usambarensine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Usambarensine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Usambarrensine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Usambarrensine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Usambarrensine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
usambarensine
Role
preferred
Source
TCMBank
Preferred
Yes
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
Name
(2R,3E,12bS)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3E,12bS)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-Norcorynan, 19,20-didehydro-16-(9H-pyrido(3,4-b)indol-1-yl)-, (19E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-Norcorynan, 19,20-didehydro-16-(9H-pyrido(3,4-b)indol-1-yl)-, (19E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
36150-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
36150-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYFE
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYFE
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9910
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9910
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL490322
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL490322
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN168639
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN168639
Role
alias
Source
HERB_v2
Preferred
No
Name
Usambarensine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Usambarensine
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Usambarrensine东非马钱DONG FEI MA QIANEast African Poisonnut*(2R,3E,12bS)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine17-Norcorynan, 19,20-didehydro-16-(9H-pyrido(3,4-b)indol-1-yl)-, (19E)-36150-14-8AC1NQYFECHEBI:9910CHEMBL490322SureCN168639

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047628HBIN047630
Npass
NPC280852NPC39530
Tcmid
2225932182
Pub Chem
5281413
Tcmbank
TCMBANKIN034961TCMBANKIN040136TCMBANKIN059418
Itcmdb Generated
ITX-INGREDIENT-9D76B1062B65

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1
Mol Wt
432.5710000000001
Smiles
C1([H])([H])C([H])([H])N(C([H])([H])\C(=C([H])/C([H])([H])[H])\[C@@]([H])(C([H])([H])c2c(n([H])c(c([H])c([H])c([H])c3[H])c34)c4c([H])c([H])n2)C5([H])[H])[C@]5([H])c(n([H])c(c([H])c([H])c([H])c6[H])c67 )c17CC=C1CN2CCC3=C(C2CC1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37
Mol Log P
6.305500000000006
In Ch Ikey
VUMZOPMHFVDIMF-NLLHOBBWSA-N
Tcm Name
东非马钱
Tcm Name2
DONG FEI MA QIAN
Mol2 Path
/TCM_database/2003_3d_all/8762.mol2/TCM_database/2007_3d_all/22275.mol2
Reference
658
Num Hdonors
2
Tcm Name En
East African Poisonnut*
Drug Likeness
0.321
Num Hacceptors
2
Isomeric Smiles
C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37
Canonical Smiles
CC=C1CN2CCC3=C(C2CC1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37
Herb Alias Names
36150-14-8(2R,3E,12bS)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizineCHEBI:9910CHEMBL49032217-Norcorynan, 19,20-didehydro-16-(9H-pyrido(3,4-b)indol-1-yl)-, (19E)-AC1NQYFE17-Norcorynan, 19,20-didehydro-16-(9H-pyrido[3,4-b]indol-1-yl)-, (19E)-(2R,3E,12bS)-3-ethylidene-2-(9H-pyrido(3,4-b)indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo(2,3-a)quinolizineSureCN168639
Molecular Weight
432.6 g/mol
Molecular Formula
C29H28N4
Molecular Formula
C29H28N4
Num Rotatable Bonds
2