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
- 32041
- Core Entity Id
- 38804
- Source Entity Count
- 1
- Preferred Name
- Rossoliside
- Name En
- Pubchem Id
- 101683333
- Smiles Canonical
- CC1=CC2=C(C=CC(=C2C(=C1)O)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C17H20O8
- Molecular Weight
- 352.3390
- Inchikey
- WTSSDILBTNLFAD-USACIQFYSA-N
- Inchi
- InChI=1S/C17H20O8/c1-7-4-8-9(19)2-3-11(13(8)10(20)5-7)24-17-16(23)15(22)14(21)12(6-18)25-17/h2-5,12,14-23H,6H2,1H3/t12-,14-,15+,16-,17-/m1/s1
- Isomeric Smiles
- CC1=CC2=C(C=CC(=C2C(=C1)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2619
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rossoliside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rossoliside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rossoliside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042455
Npass
NPC280378
Tcmid
18915
Pub Chem
101683333
Tcmbank
TCMBANKIN038379
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H20O8/c1-7-4-8-9(19)2-3-11(13(8)10(20)5-7)24-17-16(23)15(22)14(21)12(6-18)25-17/h2-5,12,14-23H,6H2,1H3/t12-,14-,15+,16-,17-/m1/s1
Mol Wt
352.3390000000001
Smiles
CC1=CC2=C(C=CC(=C2C(=C1)O)OC3C(C(C(C(O3)CO)O)O)O)O
Mol Log P
-0.2618799999999999
In Ch Ikey
WTSSDILBTNLFAD-USACIQFYSA-N
Mol2 Path
/TCM_database/2007_3d_all/18930.mol2
Reference
660
Num Hdonors
6
Drug Likeness
0.444
Num Hacceptors
8
Isomeric Smiles
CC1=CC2=C(C=CC(=C2C(=C1)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Canonical Smiles
CC1=CC2=C(C=CC(=C2C(=C1)O)OC3C(C(C(C(O3)CO)O)O)O)O
Molecular Weight
352.3 g/mol
Molecular Formula
C17H20O8
Molecular Formula
C17H20O8
Num Rotatable Bonds
3