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
- 52404
- Core Entity Id
- 95415
- Source Entity Count
- 1
- Preferred Name
- 4α-hydroxyfilican-3-one
- Name En
- Pubchem Id
- 85319101
- Smiles Canonical
- CC(C)C1CCC2C1(C)CCC1(C)C3CCC4(C)C(CCC(=O)C4(C)O)C3(C)CCC21C
- Molecular Formula
- C30H50O2
- Molecular Weight
- 442.3800
- Inchikey
- IITMKAZDNIJALN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H50O2/c1-19(2)20-9-10-21-25(20,3)15-17-28(6)23-13-14-29(7)22(11-12-24(31)30(29,8)32)26(23,4)16-18-27(21,28)5/h19-23,32H,9-18H2,1-8H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 8.5000
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 37.3000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4α-Hydroxyfilican-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4α-hydroxyfilican-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN045428
Etcm Ingredient
4α-Hydroxyfilican-3-one
Itcmdb Generated
ITX-INGREDIENT-25973D5E5693
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CCC5(C4CCC(=O)C5(C)O)C)C)C)C)C
Mol2 Path
/TCM_database/2007_3d_all/10123.mol2
Reference
4230
Molecular Weight
442.380
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Fda Maximum Daily Dose (Fdamdd)
0.522
Quantitative Estimate Of Drug Likeness（Qed）
0.458