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
- 23371
- Core Entity Id
- 29161
- Source Entity Count
- 1
- Preferred Name
- Junipediol a 4-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 11972388
- Smiles Canonical
- COC1=C(C=CC(=C1)C(CO)CO)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C16H24O9
- Molecular Weight
- 360.3590
- Inchikey
- YAQRKKHRLWWZGG-IBEHDNSVSA-N
- Inchi
- InChI=1S/C16H24O9/c1-23-11-4-8(9(5-17)6-18)2-3-10(11)24-16-15(22)14(21)13(20)12(7-19)25-16/h2-4,9,12-22H,5-7H2,1H3/t12-,13-,14+,15-,16-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C(CO)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.0579
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Junipediol A 4-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Junipediol a 4-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Junipediol a 4-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Junipediol A 4-O--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031658
Npass
NPC136955
Tcmid
11961
Pub Chem
11972388
Etcm Ingredient
Junipediol A 4-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-16FED279478A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H24O9/c1-23-11-4-8(9(5-17)6-18)2-3-10(11)24-16-15(22)14(21)13(20)12(7-19)25-16/h2-4,9,12-22H,5-7H2,1H3/t12-,13-,14+,15-,16-/m1/s1
Mol Wt
360.359
Mol Log P
-2.057899999999999
In Ch Ikey
YAQRKKHRLWWZGG-IBEHDNSVSA-N
Num Hdonors
6
Drug Likeness
0.323
Num Hacceptors
9
Isomeric Smiles
COC1=C(C=CC(=C1)C(CO)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C(CO)CO)OC2C(C(C(C(O2)CO)O)O)O
Molecular Weight
360.140
Molecular Formula
C16H24O9
Molecular Formula
C16H24O9
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.323