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
- 51752
- Core Entity Id
- 94763
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxydehydro-iso-α-lapachone
- Name En
- Pubchem Id
- 467770
- Smiles Canonical
- C=C(C)C1OC2=C(C(=O)c3ccccc3C2=O)C1O
- Molecular Formula
- C15H12O4
- Molecular Weight
- 256.0700
- Inchikey
- XLBAEJKIEVPOMT-UHFFFAOYSA-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
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.9000
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 63.6000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Hydroxydehydro-iso-α-lapachone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-hydroxydehydro-iso-α-lapachone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN041096
Etcm Ingredient
3-Hydroxydehydro-iso-α-lapachone
Itcmdb Generated
ITX-INGREDIENT-68E1CDFF5459
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC(=C)C1C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
Mol2 Path
/TCM_database/2007_3d_all/09973.mol2
Reference
660
Molecular Weight
256.070
Molecular Formula
C15H12O4
Molecular Formula
C15H12O4
Fda Maximum Daily Dose (Fdamdd)
0.444
Quantitative Estimate Of Drug Likeness（Qed）
0.580