Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32795
- Core Entity Id
- 39645
- Source Entity Count
- 1
- Preferred Name
- Schizonepetoside e
- Name En
- Schizonepetoside E
- Pubchem Id
- 46173963
- Smiles Canonical
- CC1CCC(C(=O)C1)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O
- Molecular Formula
- C16H28O8
- Molecular Weight
- 348.3920
- Inchikey
- IRZZAYRPVZPEKL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H28O8/c1-8-3-4-9(10(18)5-8)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3
- Isomeric Smiles
- CC1CCC(C(=O)C1)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O
- Cas Id
- Ob Score
- 9.5420
- Mol Logp
- -1.4408
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Schizonepetoside E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schizonepetoside E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schizonepetoside E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schizonepetoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schizonepetoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
荆芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JING JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fineleaf Schizonepeta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(2-hydroxy-1-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-5-methylcyclohexan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-hydroxy-1-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-5-methylcyclohexan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
C17638
Role
alias
Source
TCMBank
Preferred
No
Name
C17638
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17638
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81236
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81236
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81236
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27155177
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27155177
Role
alias
Source
HERB_v2
Preferred
No
Name
schizonepetoside e
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
荆芥JING JIEFineleaf Schizonepeta2-(2-hydroxy-1-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-5-methylcyclohexan-1-oneC17638CHEBI:81236Q27155177
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043377
Npass
NPC145264
Tcmid
19492
Tcmsp
MOL011867
Sym Map
SMIT12711SMIT17628
Tcm Id
1182
Pub Chem
46173963
Tcmbank
TCMBANKIN041898
Etcm Ingredient
Schizonepetoside E
Itcmdb Generated
ITX-INGREDIENT-1CF46099F116
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H28O8/c1-8-3-4-9(10(18)5-8)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3
Mol Wt
348.3920000000001
Mol Log P
-1.440799999999999
Version
v1,v2
In Ch Ikey
IRZZAYRPVZPEKL-UHFFFAOYSA-N
Ob Score
9.5429.5421447439.542145
Suppress
1
Tcm Name
荆芥
Tcm Name2
JING JIE
Mol2 Path
/TCM_database/2007_3d_all/19507.mol2
Reference
660
Num Hdonors
5
Tcm Name En
Fineleaf Schizonepeta
Drug Likeness
0.407
Num Hacceptors
8
Isomeric Smiles
CC1CCC(C(=O)C1)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O
Molecule Weight
348.44
Canonical Smiles
CC1CCC(C(=O)C1)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
2-(2-hydroxy-1-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-5-methylcyclohexan-1-one2-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-5-methylcyclohexan-1-oneCHEBI:81236C17638Q27155177
Molecular Weight
348.180
Molecular Weight
348.39 g/mol
Molecular Formula
C16H28O8
Molecular Formula
C16H28O8
Num Rotatable Bonds
5
Link Ingredient Id
12711.0
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.407