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
- 17603
- Core Entity Id
- 22736
- Source Entity Count
- 1
- Preferred Name
- Dracunculifoside n
- Name En
- Pubchem Id
- 101165804
- Smiles Canonical
- COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O
- Molecular Formula
- C25H28O10
- Molecular Weight
- 488.4890
- Inchikey
- SHBCYLDWAWRITP-YCPFPQRNSA-N
- Inchi
- InChI=1S/C25H28O10/c1-3-4-14-6-9-18(19(12-14)32-2)34-25-24(31)23(30)22(29)20(35-25)13-33-21(28)10-7-15-5-8-16(26)17(27)11-15/h3,5-12,20,22-27,29-31H,1,4,13H2,2H3/b10-7+/t20-,22-,23+,24-,25-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2779
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dracunculifoside n
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dracunculifoside n
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dracunculifoside n
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024482
Tcmid
6592
Pub Chem
101165804
Tcmbank
TCMBANKIN048235
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H28O10/c1-3-4-14-6-9-18(19(12-14)32-2)34-25-24(31)23(30)22(29)20(35-25)13-33-21(28)10-7-15-5-8-16(26)17(27)11-15/h3,5-12,20,22-27,29-31H,1,4,13H2,2H3/b10-7+/t20-,22-,23+,24-,25-/m1/s1
Mol Wt
488.4890000000002
Smiles
COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O
Mol Log P
1.2779
In Ch Ikey
SHBCYLDWAWRITP-YCPFPQRNSA-N
Mol2 Path
/TCM_database/2007_3d_all/06593.mol2
Reference
4184
Num Hdonors
5
Drug Likeness
0.151
Num Hacceptors
10
Isomeric Smiles
COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O
Molecular Weight
488.5 g/mol
Molecular Formula
C25H28O10
Molecular Formula
C25H28O10
Num Rotatable Bonds
9