Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32575
- Core Entity Id
- 39398
- Source Entity Count
- 1
- Preferred Name
- Sarmentosin epoxide
- Name En
- Pubchem Id
- 441472
- Smiles Canonical
- C(C1C(C(C(C(O1)OCC2C(O2)(CO)C#N)O)O)O)O
- Molecular Formula
- C11H17NO8
- Molecular Weight
- 291.2560
- Inchikey
- MGWCXJDKHMCXRL-YMGPVYFXSA-N
- Inchi
- InChI=1S/C11H17NO8/c12-3-11(4-14)6(20-11)2-18-10-9(17)8(16)7(15)5(1-13)19-10/h5-10,13-17H,1-2,4H2/t5-,6?,7-,8+,9-,10-,11?/m1/s1
- Isomeric Smiles
- C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2C(O2)(CO)C#N)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.5436
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sarmentosin epoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sarmentosin epoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sarmentosin epoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sarmentosin epoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxirane-2-carbonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxirane-2-carbonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]oxirane-2-carbonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]oxirane-2-carbonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
81907-02-0
Role
alias
Source
HERB_v2
Preferred
No
Name
81907-02-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9B8A
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9B8A
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08341
Role
alias
Source
HERB_v2
Preferred
No
Name
C08341
Role
alias
Source
itcmdb_public
Preferred
No
Name
C11H17NO8
Role
alias
Source
HERB_v2
Preferred
No
Name
C11H17NO8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9034
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9034
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40331582
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40331582
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxirane-2-carbonitrile2-(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]oxirane-2-carbonitrile81907-02-0AC1L9B8AC08341C11H17NO8CHEBI:9034DTXSID40331582
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043178
Npass
NPC304572
Tcmid
19364
Pub Chem
441472
Tcmbank
TCMBANKIN032261
Etcm Ingredient
Sarmentosin epoxide
Itcmdb Generated
ITX-INGREDIENT-7AA8563FDC9F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H17NO8/c12-3-11(4-14)6(20-11)2-18-10-9(17)8(16)7(15)5(1-13)19-10/h5-10,13-17H,1-2,4H2/t5-,6?,7-,8+,9-,10-,11?/m1/s1
Mol Wt
291.256
Smiles
C(C1C(C(C(C(O1)OCC2C(O2)(CO)C#N)O)O)O)O
Mol Log P
-3.543619999999998
In Ch Ikey
MGWCXJDKHMCXRL-YMGPVYFXSA-N
Num Hdonors
5
Drug Likeness
0.324
Num Hacceptors
9
Isomeric Smiles
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2C(O2)(CO)C#N)O)O)O)O
Canonical Smiles
C(C1C(C(C(C(O1)OCC2C(O2)(CO)C#N)O)O)O)O
Herb Alias Names
81907-02-0DTXSID40331582C083412-(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxirane-2-carbonitrile2-(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]oxirane-2-carbonitrileAC1L9B8A2-(hydroxymethyl)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)oxirane-2-carbonitrileCHEBI:9034C11H17NO8
Molecular Weight
291.100
Molecular Weight
291.25 g/mol
Molecular Formula
C11H17NO8
Molecular Formula
C11H17NO8
Molecular Formula
C11H17NO8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.324