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
- 28613
- Core Entity Id
- 34989
- Source Entity Count
- 1
- Preferred Name
- Opuntioside
- Name En
- Pubchem Id
- 11141672
- Smiles Canonical
- COC1=CC(=O)OC(=C1)COC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C13H18O9
- Molecular Weight
- 318.2780
- Inchikey
- OQVZJGGNKYGQLT-KABOQKQYSA-N
- Inchi
- InChI=1S/C13H18O9/c1-19-6-2-7(21-9(15)3-6)5-20-13-12(18)11(17)10(16)8(4-14)22-13/h2-3,8,10-14,16-18H,4-5H2,1H3/t8-,10-,11+,12-,13-/m1/s1
- Isomeric Smiles
- COC1=CC(=O)OC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.0351
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Opuntioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Opuntioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Opuntioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
opuntioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Opuntioside-I
Role
alias
Source
HERB_v2
Preferred
No
Name
Opuntioside-I
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyran-2-oneOpuntioside-I
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038226
Npass
NPC130326
Tcmid
16150
Pub Chem
11141672
Tcmbank
TCMBANKIN042897
Etcm Ingredient
Opuntioside
Itcmdb Generated
ITX-INGREDIENT-ACD7E359BC8F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H18O9/c1-19-6-2-7(21-9(15)3-6)5-20-13-12(18)11(17)10(16)8(4-14)22-13/h2-3,8,10-14,16-18H,4-5H2,1H3/t8-,10-,11+,12-,13-/m1/s1
Mol Wt
318.278
Smiles
COC1=CC(=O)OC(=C1)COC2C(C(C(C(O2)CO)O)O)O
Mol Log P
-2.035099999999999
In Ch Ikey
OQVZJGGNKYGQLT-KABOQKQYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16160.mol2
Reference
4247, 4826
Num Hdonors
4
Drug Likeness
0.483
Num Hacceptors
9
Isomeric Smiles
COC1=CC(=O)OC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
COC1=CC(=O)OC(=C1)COC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
Opuntioside-I4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyran-2-one
Molecular Weight
318.100
Molecular Formula
C13H18O9
Molecular Formula
C13H18O9
Molecular Formula
C13H18O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.483