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
- 1014
- Core Entity Id
- 4322
- Source Entity Count
- 1
- Preferred Name
- 2,5-dihydroxy-3-(nonadec-14-enyl)-benzo-quinone
- Name En
- Pubchem Id
- 21576554
- Smiles Canonical
- CCCCC=CCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
- Molecular Formula
- C25H40O4
- Molecular Weight
- 404.5910
- Inchikey
- LJTCBKMNVODIAQ-AATRIKPKSA-N
- Inchi
- InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(28)22(26)20-23(27)25(21)29/h5-6,20,26,29H,2-4,7-19H2,1H3/b6-5+
- Isomeric Smiles
- CCCC/C=C/CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.2099
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.1530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,5-dihydroxy-3-(nonadec-14-enyl)-benzo-quinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,5-dihydroxy-3-(nonadec-14-enyl)-benzo-quinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5-dihydroxy-3-(nonadec-14-enyl)-benzo-quinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004620
Tcmid
6047
Pub Chem
21576554
Tcmbank
TCMBANKIN034371
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(28)22(26)20-23(27)25(21)29/h5-6,20,26,29H,2-4,7-19H2,1H3/b6-5+
Mol Wt
404.5910000000001
Smiles
CCCCC=CCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Mol Log P
7.209900000000006
In Ch Ikey
LJTCBKMNVODIAQ-AATRIKPKSA-N
Num Hdonors
2
Drug Likeness
0.153
Num Hacceptors
4
Isomeric Smiles
CCCC/C=C/CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Canonical Smiles
CCCCC=CCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Molecular Formula
C25H40O4
Molecular Formula
C25H40O4
Num Rotatable Bonds
17