Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39788
- Core Entity Id
- 76517
- Source Entity Count
- 1
- Preferred Name
- 1-[(pentanoyl)phloroglucinyl]-beta-d-glucopyrano-side
- Name En
- Pubchem Id
- 11360765
- Smiles Canonical
- CCCCC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)O
- Molecular Formula
- C17H24O9
- Molecular Weight
- 372.3700
- Inchikey
- ZVEZLHVYHCHUEI-USACIQFYSA-N
- Inchi
- InChI=1S/C17H24O9/c1-2-3-4-9(20)13-10(21)5-8(19)6-11(13)25-17-16(24)15(23)14(22)12(7-18)26-17/h5-6,12,14-19,21-24H,2-4,7H2,1H3/t12-,14-,15+,16-,17-/m1/s1
- Isomeric Smiles
- CCCCC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3506
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-[(pentanoyl)phloroglucinyl]-beta-d-glucopyrano-side
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-[(pentanoyl)phloroglucinyl]-beta-d-glucopyrano-side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-[(pentanoyl)-phloroglucinyl]-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(pentanoyl)-phloroglucinyl]-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[2-(beta-d-glucopyranosyloxy)-4,6-dihydroxyphenyl]-1-pentanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[2-(beta-d-glucopyranosyloxy)-4,6-dihydroxyphenyl]-1-pentanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-2-pentanoylphenyl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dihydroxy-2-pentanoylphenyl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66074
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66074
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134586
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134586
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[(pentanoyl)-phloroglucinyl]-beta-D-glucopyranoside1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentan-1-one1-[2-(beta-d-glucopyranosyloxy)-4,6-dihydroxyphenyl]-1-pentanone3,5-dihydroxy-2-pentanoylphenyl beta-D-glucopyranosideCHEBI:66074Q27134586
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002959
Npass
NPC27819
Tcmid
16873
Pub Chem
11360765
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H24O9/c1-2-3-4-9(20)13-10(21)5-8(19)6-11(13)25-17-16(24)15(23)14(22)12(7-18)26-17/h5-6,12,14-19,21-24H,2-4,7H2,1H3/t12-,14-,15+,16-,17-/m1/s1
Mol Wt
372.3700000000001
Mol Log P
-0.3506000000000007
In Ch Ikey
ZVEZLHVYHCHUEI-USACIQFYSA-N
Num Hdonors
6
Drug Likeness
0.352
Num Hacceptors
9
Isomeric Smiles
CCCCC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
Canonical Smiles
CCCCC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)O
Herb Alias Names
1-[(pentanoyl)-phloroglucinyl]-beta-D-glucopyranoside3,5-dihydroxy-2-pentanoylphenyl beta-D-glucopyranosideCHEBI:66074Q271345861-[2-(beta-d-glucopyranosyloxy)-4,6-dihydroxyphenyl]-1-pentanone1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentan-1-one
Molecular Formula
C17H24O9
Num Rotatable Bonds
7