Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36132
- Core Entity Id
- 43351
- Source Entity Count
- 1
- Preferred Name
- Uncarine d
- Name En
- Pubchem Id
- 168985
- Smiles Canonical
- CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
- Molecular Formula
- C21H24N2O4
- Molecular Weight
- 368.4330
- Inchikey
- JMIAZDVHNCCPDM-ZUNJVLJPSA-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-/m0/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 d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uncarine d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
uncarine d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19-Methyl-2-oxoformosanan-16-carboxylic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
19-Methyl-2-oxoformosanan-16-carboxylic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
4697-68-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4697-68-1
Role
alias
Source
HERB_v2
Preferred
No
Name
ET6RF2PE1P
Role
alias
Source
itcmdb_public
Preferred
No
Name
ET6RF2PE1P
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 113094
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 113094
Role
alias
Source
itcmdb_public
Preferred
No
Name
Speciophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Speciophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Speciophylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Speciophylline
Role
alias
Source
HERB_v2
Preferred
No
Name
UNCARIN D
Role
alias
Source
HERB_v2
Preferred
No
Name
UNCARIN D
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ET6RF2PE1P
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ET6RF2PE1P
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,5aR,6S,10aS)-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 (1S,4aS,5aR,6S,10aS)-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.
19-Methyl-2-oxoformosanan-16-carboxylic acid, methyl ester4697-68-1ET6RF2PE1PNSC 113094SpeciophyllinSpeciophyllineUNCARIN DUNII-ET6RF2PE1Pmethyl (1S,4aS,5aR,6S,10aS)-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
HBIN047512
Npass
NPC159563
Tcmid
22190
Pub Chem
168985
Tcmbank
TCMBANKIN038268
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-/m0/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-ZUNJVLJPSA-N
Mol2 Path
/TCM_database/2007_3d_all/22206.mol2
Reference
5161, 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
Speciophylline4697-68-1SpeciophyllinUNII-ET6RF2PE1PET6RF2PE1PUNCARIN DNSC 11309419-Methyl-2-oxoformosanan-16-carboxylic acid, methyl estermethyl (1S,4aS,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Molecular Weight
368.4 g/mol
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Num Rotatable Bonds
1