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: 6Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22704
- Core Entity Id
- 28420
- Source Entity Count
- 1
- Preferred Name
- Isoleosibirin
- Name En
- Pubchem Id
- 22789268
- Smiles Canonical
- CCC1C(OC(O1)C2=CSC3C(C(=O)N3C2C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)CC5=NC=CS5)C
- Molecular Formula
- C25H26N4O8S2
- Molecular Weight
- 574.6370
- Inchikey
- VYYZTZKKLRZHPK-KCODPDKUSA-N
- Inchi
- InChI=1S/C25H26N4O8S2/c1-3-17-13(2)36-25(37-17)16-12-39-23-20(27-18(30)10-19-26-8-9-38-19)22(31)28(23)21(16)24(32)35-11-14-4-6-15(7-5-14)29(33)34/h4-9,12-13,17,20-21,23,25H,3,10-11H2,1-2H3,(H,27,30)/t13?,17?,20?,21?,23-,25?/m0/s1
- Isomeric Smiles
- CCC1C(OC(O1)C2=CS[C@H]3C(C(=O)N3C2C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)CC5=NC=CS5)C
- Cas Id
- 86575-86-2
- Ob Score
- 13.4090
- Mol Logp
- 2.5296
- Num H Donors
- 1
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoleosibirin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoleosibirin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoleosibirin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoleosibirin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoleosibirin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoleosibirin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL11861677
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11861677
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL11861677
Cross References
Trusted external identifiers retained for this final record.
Cas
86575-86-2
Herb
HBIN030864
Tcmid
11485
Tcmsp
MOL001433
Sym Map
SMIT03858
Pub Chem
22789268
Tcmbank
TCMBANKIN044687
Etcm Ingredient
Isoleosibirin
Itcmdb Generated
ITX-INGREDIENT-1E9DA97EDE05
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H26N4O8S2/c1-3-17-13(2)36-25(37-17)16-12-39-23-20(27-18(30)10-19-26-8-9-38-19)22(31)28(23)21(16)24(32)35-11-14-4-6-15(7-5-14)29(33)34/h4-9,12-13,17,20-21,23,25H,3,10-11H2,1-2H3,(H,27,30)/t13?,17?,20?,21?,23-,25?/m0/s1
Mol Wt
574.6370000000003
Cas Id
86575-86-2
Smiles
CCC1C(OC(O1)C2=CSC3C(C(=O)N3C2C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)CC5=NC=CS5)C
Mol Log P
2.529599999999999
Version
v1,v2
In Ch Ikey
VYYZTZKKLRZHPK-KCODPDKUSA-N
Ob Score
13.40913.40911113.40911144
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/11488.mol2
Reference
660, 2499
Num Hdonors
1
Drug Likeness
0.205
Num Hacceptors
11
Isomeric Smiles
CCC1C(OC(O1)C2=CS[C@H]3C(C(=O)N3C2C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)CC5=NC=CS5)C
Molecule Weight
450.58
Canonical Smiles
CCC1C(OC(O1)C2=CSC3C(C(=O)N3C2C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])NC(=O)CC5=NC=CS5)C
Herb Alias Names
SCHEMBL11861677
Molecular Weight
450.230
Molecular Weight
450.52
Molecular Formula
C24H34O8
Molecular Formula
C24H34O8
Molecular Formula
C25H26N4O8S2
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.277
Quantitative Estimate Of Drug Likeness（Qed）
0.634