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
- 14964
- Core Entity Id
- 19797
- Source Entity Count
- 1
- Preferred Name
- Cochinolidebeta-glucopyranoside
- Name En
- Pubchem Id
- 10812058
- Smiles Canonical
- C1CC2=C(C(=O)OC2=CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4=CC=CC=C4)O
- Molecular Formula
- C21H24O9
- Molecular Weight
- 420.4140
- Inchikey
- OYGWXJKSVNAKMS-DEHMZHIJSA-N
- Inchi
- InChI=1S/C21H24O9/c22-9-14-17(24)18(25)19(26)21(30-14)28-11-6-7-12-13(8-11)29-20(27)15(12)16(23)10-4-2-1-3-5-10/h1-5,8,11,14,16-19,21-26H,6-7,9H2/t11-,14+,16?,17+,18-,19+,21+/m0/s1
- Isomeric Smiles
- C1CC2=C(C(=O)OC2=C[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C4=CC=CC=C4)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5638
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cochinolidebeta-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cochinolidebeta-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6S)-3-(hydroxy(phenyl)methyl)-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6-dihydro-4H-1-benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S)-3-(hydroxy(phenyl)methyl)-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6-dihydro-4H-1-benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
205182-79-2
Role
alias
Source
HERB_v2
Preferred
No
Name
205182-79-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465140
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465140
Role
alias
Source
HERB_v2
Preferred
No
Name
cochinolide beta-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
cochinolide beta-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6S)-3-(hydroxy(phenyl)methyl)-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6-dihydro-4H-1-benzofuran-2-one205182-79-2CHEMBL465140cochinolide beta-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021206
Npass
NPC180585
Tcmid
3877
Pub Chem
10812058
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24O9/c22-9-14-17(24)18(25)19(26)21(30-14)28-11-6-7-12-13(8-11)29-20(27)15(12)16(23)10-4-2-1-3-5-10/h1-5,8,11,14,16-19,21-26H,6-7,9H2/t11-,14+,16?,17+,18-,19+,21+/m0/s1
Mol Wt
420.414
Mol Log P
-0.5638000000000005
In Ch Ikey
OYGWXJKSVNAKMS-DEHMZHIJSA-N
Num Hdonors
5
Drug Likeness
0.396
Num Hacceptors
9
Isomeric Smiles
C1CC2=C(C(=O)OC2=C[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C4=CC=CC=C4)O
Canonical Smiles
C1CC2=C(C(=O)OC2=CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4=CC=CC=C4)O
Herb Alias Names
cochinolide beta-glucopyranoside(6S)-3-(hydroxy(phenyl)methyl)-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6-dihydro-4H-1-benzofuran-2-one(6S)-3-[hydroxy(phenyl)methyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-1-benzofuran-2-oneCHEMBL465140205182-79-2
Molecular Formula
C21H24O9
Num Rotatable Bonds
5