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
- 19293
- Core Entity Id
- 24623
- Source Entity Count
- 1
- Preferred Name
- Flustramine a
- Name En
- Pubchem Id
- 636869
- Smiles Canonical
- CC(=CCN1C2C(CCN2C)(C3=C1C=C(C=C3)Br)C(C)(C)C=C)C
- Molecular Formula
- C21H29BrN2
- Molecular Weight
- 389.3810
- Inchikey
- AJYIZQUARKFPEC-TZIWHRDSSA-N
- Inchi
- InChI=1S/C21H29BrN2/c1-7-20(4,5)21-11-13-23(6)19(21)24(12-10-15(2)3)18-14-16(22)8-9-17(18)21/h7-10,14,19H,1,11-13H2,2-6H3/t19-,21-/m1/s1
- Isomeric Smiles
- CC(=CCN1[C@@H]2[C@@](CCN2C)(C3=C1C=C(C=C3)Br)C(C)(C)C=C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3469
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flustramine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flustramine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
flustramine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
6-bromo-1-methyl-3a-(1,1-dimethyl-allyl)-8-(3-methyl-but-2-enyl)-1,2,3,3a,8,8a-hexahydro-pyrrolo(2,3-b)indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-bromo-1-methyl-3a-(1,1-dimethyl-allyl)-8-(3-methyl-but-2-enyl)-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
6-bromo-3a-(1,1-dimethyl-allyl)-1-methyl-8-(3-methyl-but-2-enyl)-1,2,3,3a,8,8a-hexahydro-pyrrolo(2,3-b)indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-bromo-3a-(1,1-dimethyl-allyl)-1-methyl-8-(3-methyl-but-2-enyl)-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
71239-64-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
71239-64-0
Role
alias
Source
HERB_v2
Preferred
No
Name
pyrrolo[2,3-b]indole, 6-bromo-3a-(1,1-dimethyl-2-propenyl)-1,2,3,3a,8,8a-hexahydro-1-methyl-8-(3-methyl-2-butenyl)-, (3aR,8aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
pyrrolo[2,3-b]indole, 6-bromo-3a-(1,1-dimethyl-2-propenyl)-1,2,3,3a,8,8a-hexahydro-1-methyl-8-(3-methyl-2-butenyl)-, (3aR,8aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-(3aR,8aR)-6-bromo-3a-(1,1-dimethylprop-2-en-1-yl)-1-methyl-8-(3-methylbut-2-en-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-(3aR,8aR)-6-bromo-3a-(1,1-dimethylprop-2-en-1-yl)-1-methyl-8-(3-methylbut-2-en-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole6-bromo-1-methyl-3a-(1,1-dimethyl-allyl)-8-(3-methyl-but-2-enyl)-1,2,3,3a,8,8a-hexahydro-pyrrolo(2,3-b)indole6-bromo-1-methyl-3a-(1,1-dimethyl-allyl)-8-(3-methyl-but-2-enyl)-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indole6-bromo-3a-(1,1-dimethyl-allyl)-1-methyl-8-(3-methyl-but-2-enyl)-1,2,3,3a,8,8a-hexahydro-pyrrolo(2,3-b)indole6-bromo-3a-(1,1-dimethyl-allyl)-1-methyl-8-(3-methyl-but-2-enyl)-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indole71239-64-0pyrrolo[2,3-b]indole, 6-bromo-3a-(1,1-dimethyl-2-propenyl)-1,2,3,3a,8,8a-hexahydro-1-methyl-8-(3-methyl-2-butenyl)-, (3aR,8aR)-rel-(3aR,8aR)-6-bromo-3a-(1,1-dimethylprop-2-en-1-yl)-1-methyl-8-(3-methylbut-2-en-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026607
Npass
NPC211033
Tcmid
7842
Pub Chem
636869
Tcmbank
TCMBANKIN037017
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H29BrN2/c1-7-20(4,5)21-11-13-23(6)19(21)24(12-10-15(2)3)18-14-16(22)8-9-17(18)21/h7-10,14,19H,1,11-13H2,2-6H3/t19-,21-/m1/s1
Mol Wt
389.3810000000001
Smiles
CC(=CCN1C2C(CCN2C)(C3=C1C=C(C=C3)Br)C(C)(C)C=C)C
Mol Log P
5.346900000000006
In Ch Ikey
AJYIZQUARKFPEC-TZIWHRDSSA-N
Mol2 Path
/TCM_database/2007_3d_all/07843.mol2
Reference
5029
Num Hdonors
0
Drug Likeness
0.641
Num Hacceptors
2
Isomeric Smiles
CC(=CCN1[C@@H]2[C@@](CCN2C)(C3=C1C=C(C=C3)Br)C(C)(C)C=C)C
Canonical Smiles
CC(=CCN1C2C(CCN2C)(C3=C1C=C(C=C3)Br)C(C)(C)C=C)C
Herb Alias Names
71239-64-0(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole6-bromo-1-methyl-3a-(1,1-dimethyl-allyl)-8-(3-methyl-but-2-enyl)-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indole6-bromo-3a-(1,1-dimethyl-allyl)-1-methyl-8-(3-methyl-but-2-enyl)-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indolepyrrolo[2,3-b]indole, 6-bromo-3a-(1,1-dimethyl-2-propenyl)-1,2,3,3a,8,8a-hexahydro-1-methyl-8-(3-methyl-2-butenyl)-, (3aR,8aR)-rel-(3aR,8aR)-6-bromo-3a-(1,1-dimethylprop-2-en-1-yl)-1-methyl-8-(3-methylbut-2-en-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole(3aR,8bR)-6-bromo-3-methyl-8b-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo(2,3-b)indole6-bromo-1-methyl-3a-(1,1-dimethyl-allyl)-8-(3-methyl-but-2-enyl)-1,2,3,3a,8,8a-hexahydro-pyrrolo(2,3-b)indole6-bromo-3a-(1,1-dimethyl-allyl)-1-methyl-8-(3-methyl-but-2-enyl)-1,2,3,3a,8,8a-hexahydro-pyrrolo(2,3-b)indole
Molecular Weight
389.4 g/mol
Molecular Formula
C21H29BrN2
Molecular Formula
C21H29BrN2
Num Rotatable Bonds
4