Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34105
- Core Entity Id
- 41104
- Source Entity Count
- 1
- Preferred Name
- Strychnopentamine
- Name En
- Pubchem Id
- 101967022
- Smiles Canonical
- CN1CCCC1C2=C(C=CC3=C2NC4=C3CCN5C4CC(C(C5)C=C)CC6C7=C(CCN6C)C8=CC=CC=C8N7)O
- Molecular Formula
- C35H43N5O
- Molecular Weight
- 549.7630
- Inchikey
- PHLJPJICTIGOKC-XKYMZAEISA-N
- Inchi
- InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,28+,29-,30-/m0/s1
- Isomeric Smiles
- CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CCN5[C@H]4C[C@@H]([C@H](C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O
- Cas Id
- Ob Score
- Mol Logp
- 6.4621
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Strychnopentamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Strychnopentamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
strychnopentamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-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]quinolizin-10-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-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]quinolizin-10-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
C35H43N5O
Role
alias
Source
itcmdb_public
Preferred
No
Name
C35H43N5O
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:141956
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:141956
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1979186
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1979186
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_037024
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_037024
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC703770
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC703770
Role
alias
Source
HERB_v2
Preferred
No
Name
Isostrychnopentamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isostrychnopentamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,12bS)-3-ethenyl-11-(1-methylpyrrolidin-2-yl)-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]quinolizin-10-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
67673-13-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301338924
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indolo(2,3-a)quinolizin-10-ol, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-11-((2S)-1-methyl-2-pyrrolidinyl))-2-(((1S)-2,3,4,9-tetrahydro-2-methyl-1H-pyrido(3,4-b)indol-1-yl)methyl)-, (2S,3R,12bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-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]quinolizin-10-olC35H43N5OCHEBI:141956CHEMBL1979186NCI60_037024NSC703770Isostrychnopentamine(2S,3R,12bS)-3-ethenyl-11-(1-methylpyrrolidin-2-yl)-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]quinolizin-10-ol67673-13-6DTXSID301338924Indolo(2,3-a)quinolizin-10-ol, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-11-((2S)-1-methyl-2-pyrrolidinyl))-2-(((1S)-2,3,4,9-tetrahydro-2-methyl-1H-pyrido(3,4-b)indol-1-yl)methyl)-, (2S,3R,12bS)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045009HBIN031274
Tcmid
2039911720
Pub Chem
1019670226712640101624708168915
Tcmbank
TCMBANKIN043437TCMBANKIN038096
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,28+,29-,30-/m0/s1
Mol Wt
549.7630000000004
Smiles
CN1CCCC1C2=C(C=CC3=C2NC4=C3CCN5C4CC(C(C5)C=C)CC6C7=C(CCN6C)C8=CC=CC=C8N7)O
Mol Log P
6.462100000000008
In Ch Ikey
PHLJPJICTIGOKC-XKYMZAEISA-N
Mol2 Path
/TCM_database/2007_3d_all/20415.mol2
Reference
4925
Num Hdonors
3
Drug Likeness
0.256
Num Hacceptors
4
Isomeric Smiles
CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CCN5[C@H]4C[C@@H]([C@H](C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O
Canonical Smiles
CN1CCCC1C2=C(C=CC3=C2NC4=C3CCN5C4CC(C(C5)C=C)CC6C7=C(CCN6C)C8=CC=CC=C8N7)O
Herb Alias Names
(2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-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]quinolizin-10-olCHEMBL1979186C35H43N5OCHEBI:141956NSC703770NSC-703770NCI60_037024
Molecular Weight
549.7 g/mol
Molecular Formula
C35H43N5O
Molecular Formula
C35H43N5O
Num Rotatable Bonds
4