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
- 12699
- Core Entity Id
- 17285
- Source Entity Count
- 1
- Preferred Name
- Bifloride a
- Name En
- Pubchem Id
- 5315404
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCC1C(C(C(=O)O1)O)O
- Molecular Formula
- C27H52O4
- Molecular Weight
- 440.7090
- Inchikey
- SKMYAKYLTBPVNK-TWJOJJKGSA-N
- Inchi
- InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(28)26(29)27(30)31-24/h24-26,28-29H,2-23H2,1H3/t24-,25-,26-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCC[C@@H]1[C@H]([C@H](C(=O)O1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.2357
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 22
- Drug Likeness
- 0.1380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bifloride a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bifloride a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bifloride a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018496
Npass
NPC257990
Tcmid
2368
Pub Chem
5315404
Tcmbank
TCMBANKIN038646
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(28)26(29)27(30)31-24/h24-26,28-29H,2-23H2,1H3/t24-,25-,26-/m1/s1
Mol Wt
440.7090000000002
Smiles
CCCCCCCCCCCCCCCCCCCCCCCC1C(C(C(=O)O1)O)O
Mol Log P
7.23570000000001
In Ch Ikey
SKMYAKYLTBPVNK-TWJOJJKGSA-N
Mol2 Path
/TCM_database/2007_3d_all/02368.mol2
Reference
2230
Num Hdonors
2
Drug Likeness
0.138
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCC[C@@H]1[C@H]([C@H](C(=O)O1)O)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCC1C(C(C(=O)O1)O)O
Molecular Formula
C27H52O4
Molecular Formula
C27H52O4
Num Rotatable Bonds
22