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
- 17600
- Core Entity Id
- 22733
- Source Entity Count
- 1
- Preferred Name
- Dracunculifoside k
- Name En
- Pubchem Id
- 10940088
- Smiles Canonical
- CC(=O)CCC1=CC(=C(C=C1)O)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O
- Molecular Formula
- C25H28O11
- Molecular Weight
- 504.4880
- Inchikey
- WBPZNCHVMHZWPE-MZNXIEEBSA-N
- Inchi
- InChI=1S/C25H28O11/c1-13(26)2-3-15-5-8-17(28)19(11-15)35-25-24(33)23(32)22(31)20(36-25)12-34-21(30)9-6-14-4-7-16(27)18(29)10-14/h4-11,20,22-25,27-29,31-33H,2-3,12H2,1H3/b9-6+/t20-,22-,23+,24-,25-/m1/s1
- Isomeric Smiles
- CC(=O)CCC1=CC(=C(C=C1)O)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
- 0.7680
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dracunculifoside k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dracunculifoside k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dracunculifoside k
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024479
Npass
NPC161176
Tcmid
6589
Pub Chem
10940088
Tcmbank
TCMBANKIN048369
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H28O11/c1-13(26)2-3-15-5-8-17(28)19(11-15)35-25-24(33)23(32)22(31)20(36-25)12-34-21(30)9-6-14-4-7-16(27)18(29)10-14/h4-11,20,22-25,27-29,31-33H,2-3,12H2,1H3/b9-6+/t20-,22-,23+,24-,25-/m1/s1
Mol Wt
504.4880000000003
Smiles
CC(=O)CCC1=CC(=C(C=C1)O)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O
Mol Log P
0.7679999999999993
In Ch Ikey
WBPZNCHVMHZWPE-MZNXIEEBSA-N
Mol2 Path
/TCM_database/2007_3d_all/06590.mol2
Reference
4184
Num Hdonors
6
Drug Likeness
0.161
Num Hacceptors
11
Isomeric Smiles
CC(=O)CCC1=CC(=C(C=C1)O)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
CC(=O)CCC1=CC(=C(C=C1)O)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O
Molecular Weight
504.5 g/mol
Molecular Formula
C25H28O11
Molecular Formula
C25H28O11
Num Rotatable Bonds
9