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: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24255
- Core Entity Id
- 30146
- Source Entity Count
- 1
- Preferred Name
- Latifoloside c
- Name En
- Pubchem Id
- 44566326
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
- Molecular Formula
- C53H86O22
- Molecular Weight
- 1075.2490
- Inchikey
- OWJMPCBRZTYZJR-MZRTYAAGSA-N
- Inchi
- InChI=1S/C53H86O22/c1-22-31(57)34(60)37(63)43(69-22)74-41-40(73-44-38(64)35(61)32(58)25(19-54)70-44)24(56)21-68-46(41)72-29-12-13-50(6)27(49(29,4)5)11-14-52(8)28(50)10-9-23-30-42(66)48(2,3)15-17-53(30,18-16-51(23,52)7)47(67)75-45-39(65)36(62)33(59)26(20-55)71-45/h9,22,24-46,54-66H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6[C@@H](C(CC7)(C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- 1.6329
- Mol Logp
- -1.3978
- Num H Donors
- 13
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Latifoloside C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Latifoloside C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Latifoloside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Latifoloside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
latifoloside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
latifoloside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
194660-77-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
194660-77-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL506924
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL506924
Role
alias
Source
itcmdb_public
Preferred
No
Name
latifoloside c
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
194660-77-0CHEMBL506924
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032728
Npass
NPC161674
Tcmid
12544
Tcmsp
MOL006545
Sym Map
SMIT08149
Pub Chem
44566326
Tcmbank
TCMBANKIN039870
Etcm Ingredient
latifoloside C
Itcmdb Generated
ITX-INGREDIENT-8EDC69AB2E73
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C53H86O22/c1-22-31(57)34(60)37(63)43(69-22)74-41-40(73-44-38(64)35(61)32(58)25(19-54)70-44)24(56)21-68-46(41)72-29-12-13-50(6)27(49(29,4)5)11-14-52(8)28(50)10-9-23-30-42(66)48(2,3)15-17-53(30,18-16-51(23,52)7)47(67)75-45-39(65)36(62)33(59)26(20-55)71-45/h9,22,24-46,54-66H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1
Mol Wt
1075.249000000001
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
Mol Log P
-1.39779999999999
Version
v1,v2
In Ch Ikey
OWJMPCBRZTYZJR-MZRTYAAGSA-N
Ob Score
1.6329241.6329241051.633
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/12549.mol2
Reference
2160
Num Hdonors
13
Drug Likeness
0.068
Num Hacceptors
22
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6[C@@H](C(CC7)(C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
Molecule Weight
1059.39
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
Herb Alias Names
CHEMBL506924194660-77-0
Molecular Weight
1058.570
Molecular Weight
1075.2 g/mol
Molecular Formula
C53H86O21
Molecular Formula
C53H86O22
Molecular Formula
C53H86O22
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.547
Quantitative Estimate Of Drug Likeness（Qed）
0.075