Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23372
- Core Entity Id
- 29162
- Source Entity Count
- 1
- Preferred Name
- Junipeionoloside
- Name En
- Pubchem Id
- 100966497
- Smiles Canonical
- CC1=CC(=O)CC(C1C=CC(C)O)(C)COC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C19H30O8
- Molecular Weight
- 386.4410
- Inchikey
- YWZWGUSLEFAOTA-FFYQMYKCSA-N
- Inchi
- InChI=1S/C19H30O8/c1-10-6-12(22)7-19(3,13(10)5-4-11(2)21)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-6,11,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t11-,13?,14-,15-,16+,17-,18-,19?/m1/s1
- Isomeric Smiles
- CC1=CC(=O)CC(C1/C=C/[C@@H](C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7185
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Junipeionoloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Junipeionoloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Junipeionoloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
junipeionoloside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031659
Tcmid
11962
Pub Chem
100966497
Tcmbank
TCMBANKIN040719
Etcm Ingredient
Junipeionoloside
Itcmdb Generated
ITX-INGREDIENT-FC7940CBDE41
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O8/c1-10-6-12(22)7-19(3,13(10)5-4-11(2)21)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-6,11,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t11-,13?,14-,15-,16+,17-,18-,19?/m1/s1
Mol Wt
386.4410000000001
Smiles
CC1=CC(=O)CC(C1C=CC(C)O)(C)COC2C(C(C(C(O2)CO)O)O)O
Mol Log P
-0.7184999999999995
In Ch Ikey
YWZWGUSLEFAOTA-FFYQMYKCSA-N
Mol2 Path
/TCM_database/2007_3d_all/11965.mol2
Reference
1867
Num Hdonors
5
Drug Likeness
0.377
Num Hacceptors
8
Isomeric Smiles
CC1=CC(=O)CC(C1/C=C/[C@@H](C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
CC1=CC(=O)CC(C1C=CC(C)O)(C)COC2C(C(C(C(O2)CO)O)O)O
Molecular Weight
386.190
Molecular Weight
386.4 g/mol
Molecular Formula
C19H30O8
Molecular Formula
C19H30O8
Molecular Formula
C19H30O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.592
Quantitative Estimate Of Drug Likeness（Qed）
0.409