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
- 23147
- Core Entity Id
- 28917
- Source Entity Count
- 1
- Preferred Name
- Jamesoniellide i
- Name En
- Pubchem Id
- 15479898
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C2=COC=C2)CC3C4(C(CCC=C4C(=O)O3)O)C
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.3900
- Inchikey
- FVOLZPYKVQKWQB-PFRQMTDMSA-N
- Inchi
- InChI=1S/C20H22O6/c1-11-8-15(12-6-7-24-10-12)25-18(22)13(11)9-17-20(2)14(19(23)26-17)4-3-5-16(20)21/h4,6-7,10,15-17,21H,3,5,8-9H2,1-2H3/t15-,16+,17-,20+/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)O[C@@H](C1)C2=COC=C2)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9870
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jamesoniellide I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jamesoniellide i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jamesoniellide i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
jamesoniellide i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031417
Tcmid
11810
Pub Chem
15479898
Tcmbank
TCMBANKIN049039
Etcm Ingredient
Jamesoniellide I
Itcmdb Generated
ITX-INGREDIENT-AC3E9CD48E42
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O6/c1-11-8-15(12-6-7-24-10-12)25-18(22)13(11)9-17-20(2)14(19(23)26-17)4-3-5-16(20)21/h4,6-7,10,15-17,21H,3,5,8-9H2,1-2H3/t15-,16+,17-,20+/m0/s1
Mol Wt
358.3900000000001
Smiles
CC1=C(C(=O)OC(C1)C2=COC=C2)CC3C4(C(CCC=C4C(=O)O3)O)C
Mol Log P
2.987000000000002
In Ch Ikey
FVOLZPYKVQKWQB-PFRQMTDMSA-N
Mol2 Path
/TCM_database/2007_3d_all/11813.mol2
Reference
3375
Num Hdonors
1
Drug Likeness
0.836
Num Hacceptors
6
Isomeric Smiles
CC1=C(C(=O)O[C@@H](C1)C2=COC=C2)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C
Canonical Smiles
CC1=C(C(=O)OC(C1)C2=COC=C2)CC3C4(C(CCC=C4C(=O)O3)O)C
Molecular Weight
356.160
Molecular Weight
358.4 g/mol
Molecular Formula
C21H24O5
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.988
Quantitative Estimate Of Drug Likeness（Qed）
0.787