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
- 14372
- Core Entity Id
- 19143
- Source Entity Count
- 1
- Preferred Name
- Chrysopentamine
- Name En
- Pubchem Id
- 49799721
- Smiles Canonical
- CN1CCCC1C2=C(C=CC3=C2NC4=C3CC[N+]5=C4C(=C(C(=C5)C=C)CC6C7=C(CCN6C)C8=CC=CC=C8N7)O)O.[Cl-]
- Molecular Formula
- C35H38ClN5O2
- Molecular Weight
- 596.1750
- Inchikey
- IQBXYHKRGWPSAY-CNORLSDQSA-N
- Inchi
- InChI=1S/C35H37N5O2.ClH/c1-4-20-19-40-17-14-24-22-11-12-29(41)30(27-10-7-15-38(27)2)32(22)37-33(24)34(40)35(42)25(20)18-28-31-23(13-16-39(28)3)21-8-5-6-9-26(21)36-31;/h4-6,8-9,11-12,19,27-28,36H,1,7,10,13-18H2,2-3H3,(H2,37,41,42);1H/t27-,28+;/m1./s1
- Isomeric Smiles
- CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CC[N+]5=C4C(=C(C(=C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O)O.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- 2.7564
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysopentamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chrysopentamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysopentamine
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
3-ethenyl-11-((2R)-1-methylpyrrolidin-2-yl)-2-(((1S)-2-methyl-1,3,4,9-tetrahydropyrido(3,4-b)indol-1-yl)methyl)-7,12-dihydro-6H-indolo(2,3-a)quinolizin-5-ium-1,10-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1,10-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
688796-87-4
Role
alias
Source
HERB_v2
Preferred
No
Name
688796-87-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1171067
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1171067
Role
alias
Source
HERB_v2
Preferred
No
Name
chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
chloride
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
东非马钱DONG FEI MA QIANEast-African Poisonnut*3-ethenyl-11-((2R)-1-methylpyrrolidin-2-yl)-2-(((1S)-2-methyl-1,3,4,9-tetrahydropyrido(3,4-b)indol-1-yl)methyl)-7,12-dihydro-6H-indolo(2,3-a)quinolizin-5-ium-1,10-diol3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1,10-diol688796-87-4CHEMBL1171067chloride
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020475
Npass
NPC477861
Tcmid
3614
Pub Chem
49799721
Tcmbank
TCMBANKIN043319
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H37N5O2.ClH/c1-4-20-19-40-17-14-24-22-11-12-29(41)30(27-10-7-15-38(27)2)32(22)37-33(24)34(40)35(42)25(20)18-28-31-23(13-16-39(28)3)21-8-5-6-9-26(21)36-31;/h4-6,8-9,11-12,19,27-28,36H,1,7,10,13-18H2,2-3H3,(H2,37,41,42);1H/t27-,28+;/m1./s1
Mol Wt
596.1750000000005
Mol Log P
2.756400000000001
In Ch Ikey
IQBXYHKRGWPSAY-CNORLSDQSA-N
Tcm Name
东非马钱
Tcm Name2
DONG FEI MA QIAN
Mol2 Path
/TCM_database/2007_3d_all/03614.mol2
Reference
4925
Num Hdonors
4
Tcm Name En
East-African Poisonnut*
Drug Likeness
0.241
Num Hacceptors
4
Isomeric Smiles
CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CC[N+]5=C4C(=C(C(=C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O)O.[Cl-]
Canonical Smiles
CN1CCCC1C2=C(C=CC3=C2NC4=C3CC[N+]5=C4C(=C(C(=C5)C=C)CC6C7=C(CCN6C)C8=CC=CC=C8N7)O)O.[Cl-]
Herb Alias Names
3-ethenyl-11-((2R)-1-methylpyrrolidin-2-yl)-2-(((1S)-2-methyl-1,3,4,9-tetrahydropyrido(3,4-b)indol-1-yl)methyl)-7,12-dihydro-6H-indolo(2,3-a)quinolizin-5-ium-1,10-diol3-ethenyl-11-((2R)-1-methylpyrrolidin-2-yl)-2-(((1S)-2-methyl-1,3,4,9-tetrahydropyrido(3,4-b)indol-1-yl)methyl)-7,12-dihydro-6H-indolo(2,3-a)quinolizin-5-ium-1,10-diolchloride3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1,10-diol3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1,10-diolchlorideCHEMBL1171067688796-87-4
Molecular Weight
596.2 g/mol
Molecular Formula
C35H38ClN5O2
Num Rotatable Bonds
4