Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36133
- Core Entity Id
- 43352
- Source Entity Count
- 1
- Preferred Name
- Uncarine f
- Name En
- Pubchem Id
- 12304288
- Smiles Canonical
- CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
- Molecular Formula
- C21H24N2O4
- Molecular Weight
- 368.4330
- Inchikey
- JMIAZDVHNCCPDM-PMJXBNNDSA-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 F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Uncarine F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Uncarine f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uncarine f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uncaria bernaysii (Rubiaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
14019-66-0
Role
alias
Source
HERB_v2
Preferred
No
Name
14019-66-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
9968028I8W
Role
alias
Source
HERB_v2
Preferred
No
Name
9968028I8W
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17598
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17598
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81206
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81206
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxospiro(3H-indole-3,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylate (1'S-(1'alpha,4'aalpha,5'abeta,6'beta,10'aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxospiro(3H-indole-3,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylate (1'S-(1'alpha,4'aalpha,5'abeta,6'beta,10'aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Speciofiline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Speciofiline
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(3H-indole-3,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylic acid, 1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxo-, methyl ester, (1'S-(1'alpha,4'aalpha,5'abeta,6'beta,10'aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(3H-indole-3,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylic acid, 1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxo-, methyl ester, (1'S-(1'alpha,4'aalpha,5'abeta,6'beta,10'aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9968028I8W
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9968028I8W
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,5aR,6R,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,6R,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.
Uncaria bernaysii (Rubiaceae)14019-66-09968028I8WC17598CHEBI:81206Methyl 1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxospiro(3H-indole-3,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylate (1'S-(1'alpha,4'aalpha,5'abeta,6'beta,10'aalpha))-SpeciofilineSpiro(3H-indole-3,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylic acid, 1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxo-, methyl ester, (1'S-(1'alpha,4'aalpha,5'abeta,6'beta,10'aalpha))-UNII-9968028I8Wmethyl (1S,4aS,5aR,6R,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
HBIN047513
Npass
NPC12198
Tcmid
22191
Pub Chem
12304288
Tcmbank
TCMBANKIN038290
Etcm Ingredient
Uncarine F
Itcmdb Generated
ITX-INGREDIENT-361E8C8DB5D6ITX-INGREDIENT-5345B22A8766
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
Mol Log P
2.0625
In Ch Ikey
JMIAZDVHNCCPDM-PMJXBNNDSA-N
Tcm Name2
Uncaria bernaysii (Rubiaceae)
Mol2 Path
/TCM_database/2007_3d_all/22207.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
14019-66-0Speciofiline9968028I8Wmethyl (1S,4aS,5aR,6R,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylateUNII-9968028I8WCHEBI:81206Methyl 1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxospiro(3H-indole-3,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylate (1'S-(1'alpha,4'aalpha,5'abeta,6'beta,10'aalpha))-Spiro(3H-indole-3,6'(4'aH)-(1H)pyrano(3,4-f)indolizine)-4'-carboxylic acid, 1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxo-, methyl ester, (1'S-(1'alpha,4'aalpha,5'abeta,6'beta,10'aalpha))-C17598
Molecular Weight
368.170
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.769