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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12901
- Core Entity Id
- 17509
- Source Entity Count
- 1
- Preferred Name
- Bonaroside
- Name En
- Pubchem Id
- 11136363
- Smiles Canonical
- CCCCCCC=CCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCC(CCCCCC)O)O)O
- Molecular Formula
- C40H77NO10
- Molecular Weight
- 732.0530
- Inchikey
- KNARYUCFPVYOGC-BBBSYOMNSA-N
- Inchi
- InChI=1S/C40H77NO10/c1-3-5-7-9-10-11-12-13-14-15-16-20-24-28-35(45)41-32(30-50-40-39(49)38(48)37(47)34(29-42)51-40)36(46)33(44)27-23-19-17-18-22-26-31(43)25-21-8-6-4-2/h11-12,31-34,36-40,42-44,46-49H,3-10,13-30H2,1-2H3,(H,41,45)/b12-11+/t31?,32?,33?,34-,36?,37-,38+,39-,40-/m1/s1
- Isomeric Smiles
- CCCCCC/C=C/CCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(C(CCCCCCCC(CCCCCC)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3288
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 33
- Drug Likeness
- 0.0320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bonaroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bonaroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bonaroside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018718
Npass
NPC84416
Tcmid
2540
Pub Chem
11136363
Tcmbank
TCMBANKIN045963
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H77NO10/c1-3-5-7-9-10-11-12-13-14-15-16-20-24-28-35(45)41-32(30-50-40-39(49)38(48)37(47)34(29-42)51-40)36(46)33(44)27-23-19-17-18-22-26-31(43)25-21-8-6-4-2/h11-12,31-34,36-40,42-44,46-49H,3-10,13-30H2,1-2H3,(H,41,45)/b12-11+/t31?,32?,33?,34-,36?,37-,38+,39-,40-/m1/s1
Mol Wt
732.0529999999997
Smiles
CCCCCCC=CCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCC(CCCCCC)O)O)O
Mol Log P
5.328800000000009
In Ch Ikey
KNARYUCFPVYOGC-BBBSYOMNSA-N
Mol2 Path
/TCM_database/2007_3d_all/02540.mol2
Reference
5206
Num Hdonors
8
Drug Likeness
0.032
Num Hacceptors
10
Isomeric Smiles
CCCCCC/C=C/CCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(C(CCCCCCCC(CCCCCC)O)O)O
Canonical Smiles
CCCCCCC=CCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCC(CCCCCC)O)O)O
Molecular Weight
732 g/mol
Molecular Formula
C40H77NO10
Molecular Formula
C40H77NO10
Num Rotatable Bonds
33