Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11970
- Core Entity Id
- 16472
- Source Entity Count
- 1
- Preferred Name
- Baimuxinfuranic acid
- Name En
- Pubchem Id
- 5321537
- Smiles Canonical
- CC1(C2CCC3(CCCC(C3(C2)O1)C(=O)O)C)C
- Molecular Formula
- C15H24O3
- Molecular Weight
- 252.3540
- Inchikey
- FBCQEKXQPBVBAL-BOMXSZCTSA-N
- Inchi
- InChI=1S/C15H24O3/c1-13(2)10-6-8-14(3)7-4-5-11(12(16)17)15(14,9-10)18-13/h10-11H,4-9H2,1-3H3,(H,16,17)/t10-,11-,14?,15+/m1/s1
- Isomeric Smiles
- CC1([C@@H]2CCC3(CCC[C@@H]([C@]3(C2)O1)C(=O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2251
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baimuxinfuranic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baimuxinfuranic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Baimuxinfuranic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
baimuxinfuranic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229066
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229066
Role
alias
Source
HERB_v2
Preferred
No
Name
baimuxinfuranicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acidCHEBI:229066baimuxinfuranicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017524
Npass
NPC2
Tcmid
211230643
Pub Chem
5321537
Tcmbank
TCMBANKIN033681
Etcm Ingredient
Baimuxinfuranic acid
Itcmdb Generated
ITX-INGREDIENT-99626423DD2E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O3/c1-13(2)10-6-8-14(3)7-4-5-11(12(16)17)15(14,9-10)18-13/h10-11H,4-9H2,1-3H3,(H,16,17)/t10-,11-,14?,15+/m1/s1
Mol Wt
252.354
Smiles
CC1(C2CCC3(CCCC(C3(C2)O1)C(=O)O)C)C
Mol Log P
3.225100000000001
In Ch Ikey
FBCQEKXQPBVBAL-BOMXSZCTSA-N
Num Hdonors
1
Drug Likeness
0.779
Num Hacceptors
2
Isomeric Smiles
CC1([C@@H]2CCC3(CCC[C@@H]([C@]3(C2)O1)C(=O)O)C)C
Canonical Smiles
CC1(C2CCC3(CCCC(C3(C2)O1)C(=O)O)C)C
Herb Alias Names
CHEBI:229066(1S,2S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid
Molecular Weight
252.170
Molecular Formula
C15H24O3
Molecular Formula
C15H24O3
Molecular Formula
C15H24O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.598
Quantitative Estimate Of Drug Likeness（Qed）
0.779