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
- 29058
- Core Entity Id
- 35483
- Source Entity Count
- 1
- Preferred Name
- Paniculidine b
- Name En
- Pubchem Id
- 14070748
- Smiles Canonical
- CC(CCC1=CN(C2=CC=CC=C21)OC)CO
- Molecular Formula
- C14H19NO2
- Molecular Weight
- 233.3110
- Inchikey
- FGYVMFMFZWJGDY-LLVKDONJSA-N
- Inchi
- InChI=1S/C14H19NO2/c1-11(10-16)7-8-12-9-15(17-2)14-6-4-3-5-13(12)14/h3-6,9,11,16H,7-8,10H2,1-2H3/t11-/m1/s1
- Isomeric Smiles
- C[C@H](CCC1=CN(C2=CC=CC=C21)OC)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.2607
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paniculidine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Paniculidine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paniculidine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
paniculidine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-2-Methyl-4-(1-methoxyindol-3-yl)-1-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-2-Methyl-4-(1-methoxyindol-3-yl)-1-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-4-(1-Methoxyindol-3-yl)-2-methylbutan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-4-(1-Methoxyindol-3-yl)-2-methylbutan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(I(2)R)-1-Methoxy-I(2)-methyl-1H-indole-3-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(I(2)R)-1-Methoxy-I(2)-methyl-1H-indole-3-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-1-Methoxy--methyl-1H-indole-3-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-1-Methoxy--methyl-1H-indole-3-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-4-(1-Methoxy-1H-indol-3-yl)-2-methylbutan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-4-(1-Methoxy-1H-indol-3-yl)-2-methylbutan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
97399-94-5
Role
alias
Source
HERB_v2
Preferred
No
Name
97399-94-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962159
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962159
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501262957
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501262957
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9213
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9213
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-2-Methyl-4-(1-methoxyindol-3-yl)-1-butanol(2R)-4-(1-Methoxyindol-3-yl)-2-methylbutan-1-ol(I(2)R)-1-Methoxy-I(2)-methyl-1H-indole-3-butanol(R)-1-Methoxy--methyl-1H-indole-3-butanol(R)-4-(1-Methoxy-1H-indol-3-yl)-2-methylbutan-1-ol97399-94-5AKOS032962159DTXSID501262957FS-9213
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038773
Tcmid
16601
Pub Chem
14070748
Tcmbank
TCMBANKIN044167
Etcm Ingredient
Paniculidine B
Itcmdb Generated
ITX-INGREDIENT-1BC073917CE7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H19NO2/c1-11(10-16)7-8-12-9-15(17-2)14-6-4-3-5-13(12)14/h3-6,9,11,16H,7-8,10H2,1-2H3/t11-/m1/s1
Mol Wt
233.311
Smiles
CC(CCC1=CN(C2=CC=CC=C21)OC)CO
Mol Log P
2.2607
In Ch Ikey
FGYVMFMFZWJGDY-LLVKDONJSA-N
Mol2 Path
/TCM_database/2007_3d_all/16613.mol2
Reference
3133
Num Hdonors
1
Drug Likeness
0.859
Num Hacceptors
3
Isomeric Smiles
C[C@H](CCC1=CN(C2=CC=CC=C21)OC)CO
Canonical Smiles
CC(CCC1=CN(C2=CC=CC=C21)OC)CO
Herb Alias Names
97399-94-5(2R)-4-(1-Methoxyindol-3-yl)-2-methylbutan-1-ol(R)-4-(1-Methoxy-1H-indol-3-yl)-2-methylbutan-1-olDTXSID501262957AKOS032962159FS-9213(I(2)R)-1-Methoxy-I(2)-methyl-1H-indole-3-butanol(R)-1-Methoxy--methyl-1H-indole-3-butanol(+)-2-Methyl-4-(1-methoxyindol-3-yl)-1-butanol
Molecular Weight
233.140
Molecular Weight
233.31 g/mol
Molecular Formula
C14H19NO2
Molecular Formula
C14H19NO2
Molecular Formula
C14H19NO2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.508
Quantitative Estimate Of Drug Likeness（Qed）
0.859