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
- 51788
- Core Entity Id
- 94799
- Source Entity Count
- 1
- Preferred Name
- 3α,4α-epoxyfilicane
- Name En
- Pubchem Id
- 73823685
- Smiles Canonical
- CC1(C)CCC2(C)CCC3(C)C4CCC5(C)C(CCC6OC65C)C4(C)CCC3(C)C2C1
- Molecular Formula
- C30H50O
- Molecular Weight
- 426.3900
- Inchikey
- USNZDQHBJGRYRN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H50O/c1-24(2)13-14-25(3)15-17-27(5)21-11-12-29(7)20(9-10-23-30(29,8)31-23)26(21,4)16-18-28(27,6)22(25)19-24/h20-23H,9-19H2,1-8H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 9.7000
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 12.5000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3α,4α-Epoxyfilicane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3α,4α-epoxyfilicane
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN041363
Etcm Ingredient
3α,4α-Epoxyfilicane
Itcmdb Generated
ITX-INGREDIENT-F975A2BA8C04
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC1(CCC2(CCC3(C4CCC5(C(C4(CCC3(C2C1)C)C)CCC6C5(O6)C)C)C)C)C
Mol2 Path
/TCM_database/2007_3d_all/07099.mol2
Reference
6
Molecular Weight
426.390
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Fda Maximum Daily Dose (Fdamdd)
0.617
Quantitative Estimate Of Drug Likeness（Qed）
0.354