Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25399
- Core Entity Id
- 31425
- Source Entity Count
- 1
- Preferred Name
- Maesaquinone
- Name En
- Pubchem Id
- 6383665
- Smiles Canonical
- CCCCC=CCCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C)O
- Molecular Formula
- C26H42O4
- Molecular Weight
- 418.6180
- Inchikey
- UEFNZITZGVWLFK-VOTSOKGWSA-N
- Inchi
- InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(29)23(27)21(2)24(28)26(22)30/h6-7,27,30H,3-5,8-20H2,1-2H3/b7-6+
- Isomeric Smiles
- CCCC/C=C/CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 7.6000
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.1450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maesaquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maesaquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Maesaquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
maesaquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-2,5-dihydroxy-3-methyl-6-(nonadec-14-enyl)cyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2,5-dihydroxy-3-methyl-6-(nonadec-14-enyl)cyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
19833-20-6
Role
alias
Source
HERB_v2
Preferred
No
Name
19833-20-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)- (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)- (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)-[1,4]benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)-[1,4]benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)cyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(14-Nonadecenyl)-3,6-dihydroxy-5-methyl-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(14-Nonadecenyl)-3,6-dihydroxy-5-methyl-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040740280
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040740280
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-2,5-dihydroxy-3-methyl-6-(nonadec-14-enyl)cyclohexa-2,5-diene-1,4-dione19833-20-62,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)- (VAN)2,5-Dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)-[1,4]benzoquinone2,5-dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)cyclohexa-2,5-diene-1,4-dione2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)-1,4-benzoquinone2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione2-(14-Nonadecenyl)-3,6-dihydroxy-5-methyl-1,4-benzoquinoneAKOS040740280
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034181
Npass
NPC312604
Tcmid
13343
Pub Chem
6383665
Tcmbank
TCMBANKIN004204
Etcm Ingredient
Maesaquinone
Itcmdb Generated
ITX-INGREDIENT-1DC05BB2D14E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(29)23(27)21(2)24(28)26(22)30/h6-7,27,30H,3-5,8-20H2,1-2H3/b7-6+
Mol Wt
418.6180000000001
Smiles
CCCCC=CCCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C)O
Mol Log P
7.600000000000007
In Ch Ikey
UEFNZITZGVWLFK-VOTSOKGWSA-N
Num Hdonors
2
Drug Likeness
0.145
Num Hacceptors
4
Isomeric Smiles
CCCC/C=C/CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C)O
Canonical Smiles
CCCCC=CCCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C)O
Herb Alias Names
19833-20-62,5-Dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)-[1,4]benzoquinone2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione2-(14-Nonadecenyl)-3,6-dihydroxy-5-methyl-1,4-benzoquinone2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(14-nonadecenyl)- (VAN)2,5-dihydroxy-3-methyl-6-((E)-nonadec-14-enyl)cyclohexa-2,5-diene-1,4-dioneAKOS0407402802,5-dihydroxy-3-methyl-6-(14-nonadecenyl)-1,4-benzoquinone(E)-2,5-dihydroxy-3-methyl-6-(nonadec-14-enyl)cyclohexa-2,5-diene-1,4-dione
Molecular Weight
418.310
Molecular Weight
418.6 g/mol
Molecular Formula
C26H42O4
Molecular Formula
C26H42O4
Molecular Formula
C26H42O4
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.041
Quantitative Estimate Of Drug Likeness（Qed）
0.097