Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28612
- Core Entity Id
- 34988
- Source Entity Count
- 1
- Preferred Name
- Opuntiol
- Name En
- Pubchem Id
- 10034839
- Smiles Canonical
- COC1=CC(=O)OC(=C1)CO
- Molecular Formula
- C7H8O4
- Molecular Weight
- 156.1370
- Inchikey
- LQJXQKKJSKMSHO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8O4/c1-10-5-2-6(4-8)11-7(9)3-5/h2-3,8H,4H2,1H3
- Isomeric Smiles
- COC1=CC(=O)OC(=C1)CO
- Cas Id
- Ob Score
- Mol Logp
- 0.1407
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Opuntiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Opuntiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Opuntiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Opuntiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
仙人掌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN REN ZHANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cholla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2860-28-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2860-28-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(HYDROXYMETHYL)-4-METHOXYPYRAN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(HYDROXYMETHYL)-4-METHOXYPYRAN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(hydroxymethyl)-4-methoxy-2h-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxymethyl-4-methoxy-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040740312
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040740312
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5363155
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5363155
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
仙人掌XIAN REN ZHANGCholla2860-28-86-(HYDROXYMETHYL)-4-METHOXYPYRAN-2-ONE6-(hydroxymethyl)-4-methoxy-2h-pyran-2-one6-Hydroxymethyl-4-methoxy-2H-pyran-2-oneAKOS040740312SCHEMBL5363155
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038225
Npass
NPC183141
Tcmid
16149
Pub Chem
10034839
Tcmbank
TCMBANKIN039683
Etcm Ingredient
Opuntiol
Itcmdb Generated
ITX-INGREDIENT-E451A58A68DF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C7H8O4/c1-10-5-2-6(4-8)11-7(9)3-5/h2-3,8H,4H2,1H3
Mol Wt
156.137
Mol Log P
0.1406999999999999
In Ch Ikey
LQJXQKKJSKMSHO-UHFFFAOYSA-N
Tcm Name
仙人掌
Tcm Name2
XIAN REN ZHANG
Mol2 Path
/TCM_database/2007_3d_all/16159.mol2
Reference
4247, 4826
Num Hdonors
1
Tcm Name En
Cholla
Drug Likeness
0.661
Num Hacceptors
4
Isomeric Smiles
COC1=CC(=O)OC(=C1)CO
Canonical Smiles
COC1=CC(=O)OC(=C1)CO
Herb Alias Names
6-Hydroxymethyl-4-methoxy-2H-pyran-2-one2860-28-86-(HYDROXYMETHYL)-4-METHOXYPYRAN-2-ONE6-(hydroxymethyl)-4-methoxy-2h-pyran-2-oneSCHEMBL5363155AKOS040740312
Molecular Weight
156.040
Molecular Weight
156.14 g/mol
Molecular Formula
C7H8O4
Molecular Formula
C7H8O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.068
Quantitative Estimate Of Drug Likeness（Qed）
0.661