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
- 31545
- Core Entity Id
- 38250
- Source Entity Count
- 1
- Preferred Name
- Rabdosianin a
- Name En
- Pubchem Id
- 101654193
- Smiles Canonical
- CC(=O)OC1CCC(C2C13COC(C2O)(C45C3C(CC(C4)C(=C)C5OC(=O)C)OC(=O)C)O)(C)C
- Molecular Formula
- C26H36O9
- Molecular Weight
- 492.5650
- Inchikey
- JWSDUVKDHNTBCH-JYBCYLOFSA-N
- Inchi
- InChI=1S/C26H36O9/c1-12-16-9-17(33-13(2)27)19-24-11-32-26(31,25(19,10-16)22(12)35-15(4)29)21(30)20(24)23(5,6)8-7-18(24)34-14(3)28/h16-22,30-31H,1,7-11H2,2-6H3/t16-,17-,18+,19+,20-,21+,22-,24+,25+,26-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5OC(=O)C)OC(=O)C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8798
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdosianin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rabdosianin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rabdosianin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041855
Tcmid
18472
Pub Chem
101654193
Tcmbank
TCMBANKIN049591
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H36O9/c1-12-16-9-17(33-13(2)27)19-24-11-32-26(31,25(19,10-16)22(12)35-15(4)29)21(30)20(24)23(5,6)8-7-18(24)34-14(3)28/h16-22,30-31H,1,7-11H2,2-6H3/t16-,17-,18+,19+,20-,21+,22-,24+,25+,26-/m1/s1
Mol Wt
492.5650000000004
Smiles
CC(=O)OC1CCC(C2C13COC(C2O)(C45C3C(CC(C4)C(=C)C5OC(=O)C)OC(=O)C)O)(C)C
Mol Log P
1.879799999999999
In Ch Ikey
JWSDUVKDHNTBCH-JYBCYLOFSA-N
Mol2 Path
/TCM_database/2007_3d_all/18487.mol2
Reference
660, 4067
Num Hdonors
2
Drug Likeness
0.345
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)[C@H]5OC(=O)C)OC(=O)C)O)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2C13COC(C2O)(C45C3C(CC(C4)C(=C)C5OC(=O)C)OC(=O)C)O)(C)C
Molecular Weight
492.6 g/mol
Molecular Formula
C26H36O9
Molecular Formula
C26H36O9
Num Rotatable Bonds
3