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
- 4519
- Core Entity Id
- 8212
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxydehydro-iso-alpha-lapachone
- Name En
- Pubchem Id
- 10244113
- Smiles Canonical
- CC(=C)C1C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
- Molecular Formula
- C15H12O4
- Molecular Weight
- 256.2570
- Inchikey
- XLBAEJKIEVPOMT-KBPBESRZSA-N
- Inchi
- InChI=1S/C15H12O4/c1-7(2)14-13(18)10-11(16)8-5-3-4-6-9(8)12(17)15(10)19-14/h3-6,13-14,18H,1H2,2H3/t13-,14-/m0/s1
- Isomeric Smiles
- CC(=C)[C@H]1[C@H](C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6555
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Hydroxydehydro-iso--alpha-lapachone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-hydroxydehydro-iso-alpha-lapachone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-hydroxydehydro-iso-alpha-lapachone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL469923
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469923
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Hydroxydehydro-iso--alpha-lapachoneCHEMBL469923
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008710
Npass
NPC236405
Tcmid
9972
Pub Chem
10244113
Etcm Ingredient
3-Hydroxydehydro-iso--alpha-lapachone
Itcmdb Generated
ITX-INGREDIENT-54EE24451081
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H12O4/c1-7(2)14-13(18)10-11(16)8-5-3-4-6-9(8)12(17)15(10)19-14/h3-6,13-14,18H,1H2,2H3/t13-,14-/m0/s1
Mol Wt
256.257
Mol Log P
1.6555
In Ch Ikey
XLBAEJKIEVPOMT-KBPBESRZSA-N
Num Hdonors
1
Drug Likeness
0.776
Num Hacceptors
4
Isomeric Smiles
CC(=C)[C@H]1[C@H](C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
Canonical Smiles
CC(=C)C1C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
Herb Alias Names
CHEMBL469923
Molecular Weight
286.120
Molecular Formula
C17H18O4
Molecular Formula
C15H12O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.444
Quantitative Estimate Of Drug Likeness（Qed）
0.580