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
- 46949
- Core Entity Id
- 89960
- Source Entity Count
- 1
- Preferred Name
- 1α-hydroxy-3-deoxypseudoanisatin
- Name En
- Pubchem Id
- 73802250
- Smiles Canonical
- CC1C(=O)CC23CC(=O)OCC1(C)C2(O)C(O)CC3(C)O
- Molecular Formula
- C15H22O6
- Molecular Weight
- 298.1400
- Inchikey
- XQYONIHCFMDHHO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22O6/c1-8-9(16)4-14-6-11(18)21-7-12(8,2)15(14,20)10(17)5-13(14,3)19/h8,10,17,19-20H,4-7H2,1-3H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.1000
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 104.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1α-Hydroxy-3-deoxypseudoanisatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1α-Hydroxy-3-deoxypseudoanisatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002308
Tcmbank
TCMBANKIN023582TCMBANKIN060136
Etcm Ingredient
1α-Hydroxy-3-deoxypseudoanisatin
Itcmdb Generated
ITX-INGREDIENT-A4E6ECBA9B0EITX-INGREDIENT-D052A6378B90
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC1C(=O)CC23CC(=O)OCC1(C2(C(CC3(C)O)O)O)C
Tcm Name
闽皖八角
Tcm Name2
MIN WAN BA JIAO
Mol2 Path
/TCM_database/2007_3d_all/09989.mol2
Reference
3046, 4697
Tcm Name En
Minwan Anisetree
Molecular Weight
298.140
Molecular Formula
C15H22O6
Molecular Formula
C15H22O6
Fda Maximum Daily Dose (Fdamdd)
0.743
Quantitative Estimate Of Drug Likeness（Qed）
0.534