Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36498
- Core Entity Id
- 43762
- Source Entity Count
- 1
- Preferred Name
- Violutoside
- Name En
- Pubchem Id
- 102574407
- Smiles Canonical
- COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
- Molecular Formula
- C19H26O12
- Molecular Weight
- 446.4050
- Inchikey
- VHUNCYDAXJGCLO-GUOJRZIPSA-N
- Inchi
- InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11+,12-,13+,14-,15+,16+,18?,19+/m0/s1
- Isomeric Smiles
- COC(=O)C1=CC=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.8848
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Violutoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Violutoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Violutoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
violutoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047990
Tcmid
22505
Pub Chem
102574407
Tcmbank
TCMBANKIN013647
Etcm Ingredient
Violutoside
Itcmdb Generated
ITX-INGREDIENT-C273A30D5831
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11+,12-,13+,14-,15+,16+,18?,19+/m0/s1
Mol Wt
446.4050000000001
Smiles
COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
Mol Log P
-2.884799999999997
In Ch Ikey
VHUNCYDAXJGCLO-GUOJRZIPSA-N
Num Hdonors
6
Drug Likeness
0.246
Num Hacceptors
12
Isomeric Smiles
COC(=O)C1=CC=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O
Canonical Smiles
COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
Molecular Weight
446.140
Molecular Weight
446.4 g/mol
Molecular Formula
C19H26O12
Molecular Formula
C19H26O12
Molecular Formula
C19H26O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.246