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
- 52819
- Core Entity Id
- 95830
- Source Entity Count
- 1
- Preferred Name
- 1α-hydroxypseudoanisatin
- Name En
- Pubchem Id
- 75072170
- Smiles Canonical
- CC1(O)CC(O)C2(O)C3(C)COC(=O)CC12CC(=O)C3(C)O
- Molecular Formula
- C15H22O7
- Molecular Weight
- 314.1400
- Inchikey
- WBOZJIDVGOGODB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22O7/c1-11-7-22-10(18)6-14(5-8(16)13(11,3)20)12(2,19)4-9(17)15(11,14)21/h9,17,19-21H,4-7H2,1-3H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -2.0000
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 124.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1α-Hydroxypseudoanisatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1α-hydroxypseudoanisatin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN048425
Etcm Ingredient
1α-Hydroxypseudoanisatin
Itcmdb Generated
ITX-INGREDIENT-A4230D90B770
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC1(CC(C2(C13CC(=O)C(C2(COC(=O)C3)C)(C)O)O)O)O
Mol2 Path
/TCM_database/2007_3d_all/10668.mol2
Reference
4697
Molecular Weight
314.140
Molecular Formula
C15H22O7
Molecular Formula
C15H22O7
Fda Maximum Daily Dose (Fdamdd)
0.574
Quantitative Estimate Of Drug Likeness（Qed）
0.418