Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36131
- Core Entity Id
- 43350
- Source Entity Count
- 1
- Preferred Name
- Uncarine b
- Name En
- Pubchem Id
- 12304286
- Smiles Canonical
- CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
- Molecular Formula
- C21H24N2O4
- Molecular Weight
- 368.4330
- Inchikey
- JMIAZDVHNCCPDM-XJKYNJMSSA-N
- Inchi
- InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
- Cas Id
- Ob Score
- Mol Logp
- 2.0625
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Uncarine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uncarine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
uncarine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6883-35-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6883-35-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C17594
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17594
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81202
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81202
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601100104
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601100104
Role
alias
Source
HERB_v2
Preferred
No
Name
Formosamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formosamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Formosanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formosanine
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27155147
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27155147
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6883-35-8C17594CHEBI:81202DTXSID601100104FormosamineFormosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19beta)-FormosanineQ27155147methyl (1R,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047510
Npass
NPC120085
Tcmid
22188
Tcm Id
24185274
Pub Chem
12304286
Tcmbank
TCMBANKIN038451
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21-/m1/s1
Mol Wt
368.433
Smiles
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Mol Log P
2.0625
In Ch Ikey
JMIAZDVHNCCPDM-XJKYNJMSSA-N
Mol2 Path
/TCM_database/2007_3d_all/22204.mol2
Reference
5341
Num Hdonors
1
Drug Likeness
0.769
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Canonical Smiles
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Herb Alias Names
Formosamine6883-35-8FormosanineFormosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19beta)-methyl (1R,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylateCHEBI:81202DTXSID601100104C17594Q27155147
Molecular Weight
368.4 g/mol
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Num Rotatable Bonds
1