Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7038
- Core Entity Id
- 11004
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxylapachol
- Name En
- Pubchem Id
- 5318245
- Smiles Canonical
- CC(=CCC1=C(C2=C(C=CC=C2O)C(=O)C1=O)O)C
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.2730
- Inchikey
- ZDNKGOAYDCAKCR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O4/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,16-17H,7H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C=CC=C2O)C(=O)C1=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7830
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-hydroxylapachol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxylapachol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxylapachol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1089642
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1089642
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione4,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dioneCHEMBL1089642
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011694
Npass
NPC131592
Tcmid
10312
Pub Chem
5318245
Tcmbank
TCMBANKIN050211
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H14O4/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,16-17H,7H2,1-2H3
Mol Wt
258.273
Smiles
CC(=CCC1=C(C2=C(C=CC=C2O)C(=O)C1=O)O)C
Mol Log P
2.783
In Ch Ikey
ZDNKGOAYDCAKCR-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/10313.mol2
Reference
1902
Num Hdonors
2
Drug Likeness
0.631
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C2=C(C=CC=C2O)C(=O)C1=O)O)C
Canonical Smiles
CC(=CCC1=C(C2=C(C=CC=C2O)C(=O)C1=O)O)C
Herb Alias Names
4,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dioneCHEMBL10896422,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
Molecular Weight
258.27 g/mol
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Num Rotatable Bonds
2