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
- 18855
- Core Entity Id
- 24136
- Source Entity Count
- 1
- Preferred Name
- Eupachinilide b
- Name En
- Pubchem Id
- 101731293
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(=C)C2C(C3C1C(=C)C(=O)O3)C4(C(C2O)O4)C
- Molecular Formula
- C20H24O6
- Molecular Weight
- 360.4060
- Inchikey
- RQKIMZUTUWFNOM-HZIPYKMUSA-N
- Inchi
- InChI=1S/C20H24O6/c1-6-8(2)18(22)24-11-7-9(3)12-14(20(5)17(26-20)15(12)21)16-13(11)10(4)19(23)25-16/h6,11-17,21H,3-4,7H2,1-2,5H3/b8-6-/t11-,12?,13-,14?,15+,16+,17-,20+/m1/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1CC(=C)C2[C@@H]([C@@H]3[C@](C2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6865
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupachinilide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupachinilide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupachinilide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupachinilide b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026102
Tcmid
7540
Pub Chem
101731293
Tcmbank
TCMBANKIN049690
Etcm Ingredient
Eupachinilide B
Itcmdb Generated
ITX-INGREDIENT-FD2E4D186B75
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O6/c1-6-8(2)18(22)24-11-7-9(3)12-14(20(5)17(26-20)15(12)21)16-13(11)10(4)19(23)25-16/h6,11-17,21H,3-4,7H2,1-2,5H3/b8-6-/t11-,12?,13-,14?,15+,16+,17-,20+/m1/s1
Mol Wt
360.4060000000001
Smiles
CC=C(C)C(=O)OC1CC(=C)C2C(C3C1C(=C)C(=O)O3)C4(C(C2O)O4)C
Mol Log P
1.6865
In Ch Ikey
RQKIMZUTUWFNOM-HZIPYKMUSA-N
Mol2 Path
/TCM_database/2007_3d_all/07541.mol2
Reference
4739
Num Hdonors
1
Drug Likeness
0.349
Num Hacceptors
6
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1CC(=C)C2[C@@H]([C@@H]3[C@](C2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)O
Canonical Smiles
CC=C(C)C(=O)OC1CC(=C)C2C(C3C1C(=C)C(=O)O3)C4(C(C2O)O4)C
Molecular Weight
376.150
Molecular Weight
360.4 g/mol
Molecular Formula
C20H24O7
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.063
Quantitative Estimate Of Drug Likeness（Qed）
0.256