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
- 18858
- Core Entity Id
- 24140
- Source Entity Count
- 1
- Preferred Name
- Eupachinilide d
- Name En
- Pubchem Id
- 101731295
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(=C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O)C=O
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.3900
- Inchikey
- KZDKUKMZUCFJGP-FQGWTXNMSA-N
- Inchi
- InChI=1S/C20H22O6/c1-5-10(2)18(22)25-14-8-12(9-21)13-6-7-20(4,24)16(13)17-15(14)11(3)19(23)26-17/h5-7,9,14-17,24H,3,8H2,1-2,4H3/b10-5-/t14-,15-,16?,17+,20-/m1/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1CC(=C2C=C[C@@](C2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)C=O
- Cas Id
- Ob Score
- Mol Logp
- 1.7984
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupachinilide D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupachinilide d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupachinilide d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupachinilide d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026104
Npass
NPC211893
Tcmid
7542
Pub Chem
101731295
Tcmbank
TCMBANKIN039069
Etcm Ingredient
Eupachinilide D
Itcmdb Generated
ITX-INGREDIENT-B275ED154209
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O6/c1-5-10(2)18(22)25-14-8-12(9-21)13-6-7-20(4,24)16(13)17-15(14)11(3)19(23)26-17/h5-7,9,14-17,24H,3,8H2,1-2,4H3/b10-5-/t14-,15-,16?,17+,20-/m1/s1
Mol Wt
358.3900000000001
Smiles
CC=C(C)C(=O)OC1CC(=C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O)C=O
Mol Log P
1.7984
In Ch Ikey
KZDKUKMZUCFJGP-FQGWTXNMSA-N
Mol2 Path
/TCM_database/2007_3d_all/07543.mol2
Reference
4739
Num Hdonors
1
Drug Likeness
0.47
Num Hacceptors
6
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1CC(=C2C=C[C@@](C2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)C=O
Canonical Smiles
CC=C(C)C(=O)OC1CC(=C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O)C=O
Molecular Weight
358.140
Molecular Weight
358.4 g/mol
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.820
Quantitative Estimate Of Drug Likeness（Qed）
0.470