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
- 18880
- Core Entity Id
- 24165
- Source Entity Count
- 1
- Preferred Name
- Eupaglehnin f
- Name En
- Pubchem Id
- 101020399
- Smiles Canonical
- CC1=CC2C(C(CC(=CC(C1)OC(=O)C)C)OC(=O)C)C(C(=O)O2)(CCl)O
- Molecular Formula
- C19H25ClO7
- Molecular Weight
- 400.8550
- Inchikey
- AXEPFXQADBSHJP-PLWMDWRNSA-N
- Inchi
- InChI=1S/C19H25ClO7/c1-10-5-14(25-12(3)21)6-11(2)8-16-17(15(7-10)26-13(4)22)19(24,9-20)18(23)27-16/h5,8,14-17,24H,6-7,9H2,1-4H3/b10-5-,11-8+/t14-,15-,16-,17-,19+/m1/s1
- Isomeric Smiles
- C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C\[C@H](C1)OC(=O)C)/C)OC(=O)C)[C@](C(=O)O2)(CCl)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0477
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupaglehnin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupaglehnin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupaglehnin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupaglehnin f
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026127
Tcmid
7564
Pub Chem
101020399
Tcmbank
TCMBANKIN044969
Etcm Ingredient
Eupaglehnin F
Itcmdb Generated
ITX-INGREDIENT-A0B10F161951
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H25ClO7/c1-10-5-14(25-12(3)21)6-11(2)8-16-17(15(7-10)26-13(4)22)19(24,9-20)18(23)27-16/h5,8,14-17,24H,6-7,9H2,1-4H3/b10-5-,11-8+/t14-,15-,16-,17-,19+/m1/s1
Mol Wt
400.8550000000002
Smiles
CC1=CC2C(C(CC(=CC(C1)OC(=O)C)C)OC(=O)C)C(C(=O)O2)(CCl)O
Mol Log P
2.0477
In Ch Ikey
AXEPFXQADBSHJP-PLWMDWRNSA-N
Mol2 Path
/TCM_database/2007_3d_all/07565.mol2
Reference
4226
Num Hdonors
1
Drug Likeness
0.335
Num Hacceptors
7
Isomeric Smiles
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C\[C@H](C1)OC(=O)C)/C)OC(=O)C)[C@](C(=O)O2)(CCl)O
Canonical Smiles
CC1=CC2C(C(CC(=CC(C1)OC(=O)C)C)OC(=O)C)C(C(=O)O2)(CCl)O
Molecular Weight
400.130
Molecular Weight
400.8 g/mol
Molecular Formula
C19H25ClO7
Molecular Formula
C19H25ClO7
Molecular Formula
C19H25ClO7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.468
Quantitative Estimate Of Drug Likeness（Qed）
0.335