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
- 4615
- Core Entity Id
- 8319
- Source Entity Count
- 1
- Preferred Name
- 3-(methoxycarbonyl)propyl-beta-d-glucopyra-noside
- Name En
- Pubchem Id
- 10564679
- Smiles Canonical
- COC(=O)CCCOC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C11H20O8
- Molecular Weight
- 280.2730
- Inchikey
- RKCVEZHHZBFDSD-WVTGURRWSA-N
- Inchi
- InChI=1S/C11H20O8/c1-17-7(13)3-2-4-18-11-10(16)9(15)8(14)6(5-12)19-11/h6,8-12,14-16H,2-5H2,1H3/t6-,8-,9+,10-,11-/m1/s1
- Isomeric Smiles
- COC(=O)CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.2439
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(methoxycarbonyl)propyl-beta-d-glucopyra-noside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(methoxycarbonyl)propyl-beta-d-glucopyra-noside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008821
Npass
NPC115919
Tcmid
13870
Pub Chem
10564679
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H20O8/c1-17-7(13)3-2-4-18-11-10(16)9(15)8(14)6(5-12)19-11/h6,8-12,14-16H,2-5H2,1H3/t6-,8-,9+,10-,11-/m1/s1
Mol Wt
280.273
Mol Log P
-2.243899999999999
In Ch Ikey
RKCVEZHHZBFDSD-WVTGURRWSA-N
Num Hdonors
4
Drug Likeness
0.318
Num Hacceptors
8
Isomeric Smiles
COC(=O)CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical Smiles
COC(=O)CCCOC1C(C(C(C(O1)CO)O)O)O
Molecular Formula
C11H20O8
Num Rotatable Bonds
6