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
- 19294
- Core Entity Id
- 24624
- Source Entity Count
- 1
- Preferred Name
- Flustramine b
- Name En
- Pubchem Id
- 130549
- Smiles Canonical
- CC(=CCC12CCN(C1N(C3=C2C=CC(=C3)Br)CC=C(C)C)C)C
- Molecular Formula
- C21H29BrN2
- Molecular Weight
- 389.3810
- Inchikey
- AXCACHVTDPCEAS-LEWJYISDSA-N
- Inchi
- InChI=1S/C21H29BrN2/c1-15(2)8-10-21-11-13-23(5)20(21)24(12-9-16(3)4)19-14-17(22)6-7-18(19)21/h6-9,14,20H,10-13H2,1-5H3/t20-,21+/m0/s1
- Isomeric Smiles
- CC(=CC[C@]12CCN([C@H]1N(C3=C2C=CC(=C3)Br)CC=C(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4910
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flustramine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Flustramine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
flustramine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo(2,3-b)indole
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,8bR)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,8bR)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
71239-65-1
Role
alias
Source
HERB_v2
Preferred
No
Name
71239-65-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80143904
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80143904
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80221413
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80221413
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrrolo(2,3-b)indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a,8-bis(3-methyl-2-butenyl)-, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrrolo(2,3-b)indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a,8-bis(3-methyl-2-butenyl)-, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo(2,3-b)indole(3aR,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole(3aS,8bR)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole71239-65-1DTXCID80143904DTXSID80221413Pyrrolo(2,3-b)indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a,8-bis(3-methyl-2-butenyl)-, cis-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026608
Tcmid
7843
Pub Chem
130549
Tcmbank
TCMBANKIN038935
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H29BrN2/c1-15(2)8-10-21-11-13-23(5)20(21)24(12-9-16(3)4)19-14-17(22)6-7-18(19)21/h6-9,14,20H,10-13H2,1-5H3/t20-,21+/m0/s1
Mol Wt
389.3810000000001
Smiles
CC(=CCC12CCN(C1N(C3=C2C=CC(=C3)Br)CC=C(C)C)C)C
Mol Log P
5.491000000000006
In Ch Ikey
AXCACHVTDPCEAS-LEWJYISDSA-N
Mol2 Path
/TCM_database/2007_3d_all/07844.mol2
Reference
1521
Num Hdonors
0
Drug Likeness
0.628
Num Hacceptors
2
Isomeric Smiles
CC(=CC[C@]12CCN([C@H]1N(C3=C2C=CC(=C3)Br)CC=C(C)C)C)C
Canonical Smiles
CC(=CCC12CCN(C1N(C3=C2C=CC(=C3)Br)CC=C(C)C)C)C
Herb Alias Names
71239-65-1(3aS,8bR)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indoleDTXSID80221413Pyrrolo(2,3-b)indole, 6-bromo-1,2,3,3a,8,8a-hexahydro-1-methyl-3a,8-bis(3-methyl-2-butenyl)-, cis-(3aR,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo(2,3-b)indole(3aR,8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole(3aS,8bR)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo(2,3-b)indoleDTXCID80143904
Molecular Weight
389.4 g/mol
Molecular Formula
C21H29BrN2
Molecular Formula
C21H29BrN2
Num Rotatable Bonds
4