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
- 36893
- Core Entity Id
- 44205
- Source Entity Count
- 1
- Preferred Name
- Xerophilusin f
- Name En
- Pubchem Id
- 44445779
- Smiles Canonical
- CC(=O)OC1CC2C(C3(C1C45CCCC(C4C(=O)C3(C5O)O)(C)C)C(=O)C2=C)O
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- MOEKVDYJSLTUSU-PYEDPNNMSA-N
- Inchi
- InChI=1S/C22H28O7/c1-9-11-8-12(29-10(2)23)13-20-7-5-6-19(3,4)14(20)17(26)22(28,18(20)27)21(13,15(9)24)16(11)25/h11-14,16,18,25,27-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,18-,20+,21-,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@]45CCCC([C@H]4C(=O)[C@@]3([C@H]5O)O)(C)C)C(=O)C2=C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5414
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xerophilusin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xerophilusin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xerophilusin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
xerophilusin f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
303094-80-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
303094-80-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL401393
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL401393
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
303094-80-6CHEMBL401393
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048488
Npass
NPC300051
Tcmid
22775
Pub Chem
44445779
Tcmbank
TCMBANKIN049124
Etcm Ingredient
Xerophilusin F
Itcmdb Generated
ITX-INGREDIENT-7AEB1EFDDF4B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-9-11-8-12(29-10(2)23)13-20-7-5-6-19(3,4)14(20)17(26)22(28,18(20)27)21(13,15(9)24)16(11)25/h11-14,16,18,25,27-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,18-,20+,21-,22-/m0/s1
Mol Wt
404.4590000000001
Smiles
CC(=O)OC1CC2C(C3(C1C45CCCC(C4C(=O)C3(C5O)O)(C)C)C(=O)C2=C)O
Mol Log P
0.5413999999999999
In Ch Ikey
MOEKVDYJSLTUSU-PYEDPNNMSA-N
Mol2 Path
/TCM_database/2007_3d_all/22791.mol2
Reference
4067
Num Hdonors
3
Drug Likeness
0.431
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@]45CCCC([C@H]4C(=O)[C@@]3([C@H]5O)O)(C)C)C(=O)C2=C)O
Canonical Smiles
CC(=O)OC1CC2C(C3(C1C45CCCC(C4C(=O)C3(C5O)O)(C)C)C(=O)C2=C)O
Herb Alias Names
CHEMBL401393303094-80-6
Molecular Weight
404.180
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.819
Quantitative Estimate Of Drug Likeness（Qed）
0.431