Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32789
- Core Entity Id
- 39638
- Source Entity Count
- 1
- Preferred Name
- Schizonepetoside b
- Name En
- Pubchem Id
- 5248526
- Smiles Canonical
- CC1CCC(C(=O)C1)C2(COC3C(O2)C(C(C(O3)CO)O)O)C
- Molecular Formula
- C16H26O7
- Molecular Weight
- 330.3770
- Inchikey
- ZJJQMILJDZZZHQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3
- Isomeric Smiles
- CC1CCC(C(=O)C1)C2(COC3C(O2)C(C(C(O3)CO)O)O)C
- Cas Id
- Ob Score
- 31.0227
- Mol Logp
- -0.3952
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Schizonepetoside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schizonepetoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schizonepetoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schizonepetoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schizonepetoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-3,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-3,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
C17635
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17635
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81233
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81233
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27155174
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27155174
Role
alias
Source
HERB_v2
Preferred
No
Name
schizonepetoside b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-3,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-oneC17635CHEBI:81233Q27155174
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043372
Tcmid
19489
Tcmsp
MOL011849
Sym Map
SMIT12696SMIT17625
Tcm Id
1185
Pub Chem
5248526
Tcmbank
TCMBANKIN031973
Etcm Ingredient
Schizonepetoside B
Itcmdb Generated
ITX-INGREDIENT-5D76BD612B82
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3
Mol Wt
330.3770000000001
Smiles
CC1CCC(C(=O)C1)C2(COC3C(O2)C(C(C(O3)CO)O)O)C
Mol Log P
-0.3951999999999993
Version
v1,v2
In Ch Ikey
ZJJQMILJDZZZHQ-UHFFFAOYSA-N
Ob Score
31.02272931.0227290731.023
Suppress
1
Num Hdonors
3
Drug Likeness
0.633
Num Hacceptors
7
Isomeric Smiles
CC1CCC(C(=O)C1)C2(COC3C(O2)C(C(C(O3)CO)O)O)C
Molecule Weight
330.42
Canonical Smiles
CC1CCC(C(=O)C1)C2(COC3C(O2)C(C(C(O3)CO)O)O)C
Herb Alias Names
2-[7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-3,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-oneCHEBI:81233C17635Q27155174
Molecular Weight
330.170
Molecular Weight
330.37 g/mol
Molecular Formula
C16H26O7
Molecular Formula
C16H26O7
Molecular Formula
C16H26O7
Num Rotatable Bonds
2
Link Ingredient Id
12696.0
Fda Maximum Daily Dose (Fdamdd)
0.127
Quantitative Estimate Of Drug Likeness（Qed）
0.633