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
- 24072
- Core Entity Id
- 29942
- Source Entity Count
- 1
- Preferred Name
- Labriformin
- Name En
- Pubchem Id
- 441862
- Smiles Canonical
- CC1CC2(C3(C(O1)OC4CC5CC6C7(O6)C(C5(CC4O3)C)C(C(=O)C8(C7(CCC8C9=CC(=O)OC9)O)C)O)O)N=CCS2
- Molecular Formula
- C31H39NO10S
- Molecular Weight
- 617.7170
- Inchikey
- BGKAKFOJZRBENJ-YWBLJHEQSA-N
- Inchi
- InChI=1S/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,22+,23-,25+,26+,27+,28-,29?,30+,31-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5C[C@H]6[C@]7(O6)[C@@H]([C@]5(C[C@H]4O3)C)[C@@H](C(=O)[C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)O)N=CCS2
- Cas Id
- Ob Score
- Mol Logp
- 1.2558
- Num H Donors
- 3
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Labriformin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Labriformin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
labriformin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-Trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-22,2'-5H-1,3-thiazole]-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-Trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-22,2'-5H-1,3-thiazole]-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
66419-07-6
Role
alias
Source
HERB_v2
Preferred
No
Name
66419-07-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08871
Role
alias
Source
HERB_v2
Preferred
No
Name
C08871
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6346
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6346
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107151
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107151
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-Trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-22,2'-5H-1,3-thiazole]-4-one66419-07-6C08871CHEBI:6346Q27107151
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032497
Npass
NPC267362
Tcmid
30342
Pub Chem
441862
Tcmbank
TCMBANKIN046816
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,22+,23-,25+,26+,27+,28-,29?,30+,31-/m1/s1
Mol Wt
617.7170000000003
Smiles
CC1CC2(C3(C(O1)OC4CC5CC6C7(O6)C(C5(CC4O3)C)C(C(=O)C8(C7(CCC8C9=CC(=O)OC9)O)C)O)O)N=CCS2
Mol Log P
1.2558
In Ch Ikey
BGKAKFOJZRBENJ-YWBLJHEQSA-N
Mol2 Path
/TCM_database/2003_3d_all/4786.mol2
Reference
658
Num Hdonors
3
Drug Likeness
0.221
Num Hacceptors
12
Isomeric Smiles
C[C@@H]1CC2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5C[C@H]6[C@]7(O6)[C@@H]([C@]5(C[C@H]4O3)C)[C@@H](C(=O)[C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)O)N=CCS2
Canonical Smiles
CC1CC2(C3(C(O1)OC4CC5CC6C7(O6)C(C5(CC4O3)C)C(C(=O)C8(C7(CCC8C9=CC(=O)OC9)O)C)O)O)N=CCS2
Herb Alias Names
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-Trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)spiro[11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-22,2'-5H-1,3-thiazole]-4-one66419-07-6(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)spiro(11,17,19,24-tetraoxaheptacyclo(12.12.0.02,10.05,9.010,12.016,25.018,23)hexacosane-22,2'-5H-1,3-thiazole)-4-oneC08871CHEBI:6346Q27107151
Molecular Weight
617.7 g/mol
Molecular Formula
C31H39NO10S
Molecular Formula
C31H39NO10S
Num Rotatable Bonds
1