Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 4Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1015
- Core Entity Id
- 4323
- Source Entity Count
- 1
- Preferred Name
- 2,5-dihydroxy-3-pentadecyl-1,4-benzoquinone
- Name En
- Pubchem Id
- 4187769
- Smiles Canonical
- CCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
- Molecular Formula
- C21H34O4
- Molecular Weight
- 350.4990
- Inchikey
- GXDURRGUXLDZKN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
- Cas Id
- 21551-65-5
- Ob Score
- Mol Logp
- 5.8735
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,5-dihydroxy-3-pentadecyl-1,4-benzoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,5-dihydroxy-3-pentadecyl-1,4-benzoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5-dihydroxy-3-pentadecyl-1,4-benzoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,5-Dihydroxy-3-pentadecyl-[1,4]benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dihydroxy-3-pentadecyl-[1,4]benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
21551-65-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
21551-65-5
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50078882
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50078882
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:204472
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:204472
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL462998
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL462998
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5-Dihydroxy-3-pentadecyl-[1,4]benzoquinone2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione21551-65-5BDBM50078882CHEBI:204472CHEMBL462998
Cross References
Trusted external identifiers retained for this final record.
Cas
21551-65-5
Herb
HBIN004621
Npass
NPC7029
Tcm Id
8858
Pub Chem
4187769
Tcmbank
TCMBANKIN004814
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3
Mol Wt
350.499
Cas Id
21551-65-5
Smiles
CCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Mol Log P
5.873500000000005
In Ch Ikey
GXDURRGUXLDZKN-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.303
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Canonical Smiles
CCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Herb Alias Names
CHEMBL4629982,5-Dihydroxy-3-pentadecyl-[1,4]benzoquinone2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dioneCHEBI:204472BDBM5007888221551-65-5
Molecular Weight
350.49
Molecular Formula
C21H34O4
Molecular Formula
C21H34O4
Num Rotatable Bonds
14