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
- 16182
- Core Entity Id
- 21156
- Source Entity Count
- 1
- Preferred Name
- Daphneticin-4''-o-alpha-d-glucopyranoside
- Name En
- Pubchem Id
- 45482326
- Smiles Canonical
- COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C(OC4=C(O3)C=CC5=C4OC(=O)C=C5)CO
- Molecular Formula
- C26H28O13
- Molecular Weight
- 548.4970
- Inchikey
- UFNILYRCPSTPHP-BPCUWKSQSA-N
- Inchi
- InChI=1S/C26H28O13/c1-33-14-7-12(8-15(34-2)24(14)39-26-21(32)20(31)19(30)16(9-27)37-26)22-17(10-28)36-25-13(35-22)5-3-11-4-6-18(29)38-23(11)25/h3-8,16-17,19-22,26-28,30-32H,9-10H2,1-2H3/t16-,17-,19-,20+,21-,22-,26+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H](OC4=C(O3)C=CC5=C4OC(=O)C=C5)CO
- Cas Id
- Ob Score
- Mol Logp
- -0.1377
- Num H Donors
- 5
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daphneticin-4''-o-alpha-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daphneticin-4''-o-alpha-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL575616
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL575616
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL575616
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022676
Npass
NPC215060
Tcmid
4643
Pub Chem
45482326
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H28O13/c1-33-14-7-12(8-15(34-2)24(14)39-26-21(32)20(31)19(30)16(9-27)37-26)22-17(10-28)36-25-13(35-22)5-3-11-4-6-18(29)38-23(11)25/h3-8,16-17,19-22,26-28,30-32H,9-10H2,1-2H3/t16-,17-,19-,20+,21-,22-,26+/m1/s1
Mol Wt
548.4970000000003
Mol Log P
-0.1377000000000005
In Ch Ikey
UFNILYRCPSTPHP-BPCUWKSQSA-N
Num Hdonors
5
Drug Likeness
0.246
Num Hacceptors
13
Isomeric Smiles
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H](OC4=C(O3)C=CC5=C4OC(=O)C=C5)CO
Canonical Smiles
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C(OC4=C(O3)C=CC5=C4OC(=O)C=C5)CO
Herb Alias Names
CHEMBL575616
Molecular Formula
C26H28O13
Num Rotatable Bonds
7