Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36489
- Core Entity Id
- 43752
- Source Entity Count
- 1
- Preferred Name
- Violanthin
- Name En
- Pubchem Id
- 442665
- Smiles Canonical
- CC1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
- Molecular Formula
- C27H30O14
- Molecular Weight
- 578.5230
- Inchikey
- MVOUGOXRXQDXDC-RSPRXDBDSA-N
- Inchi
- InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
- Cas Id
- 40581-17-7
- Ob Score
- 4.1726
- Mol Logp
- -1.3658
- Num H Donors
- 10
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Violanthin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Violanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Violanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Violanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Violanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
violanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
三色堇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN SE JIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Pansy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
40581-17-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
40581-17-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-8-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-8-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D6N
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D6N
Role
alias
Source
HERB_v2
Preferred
No
Name
C10196
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10196
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9992
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9992
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10904828
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10904828
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL993603
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL993603
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN993603
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN993603
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三色堇SAN SE JINGarden Pansy40581-17-75,7-Dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-8-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)-4H-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-oneAC1L9D6NC10196CHEBI:9992DTXSID10904828SCHEMBL993603SureCN993603
Cross References
Trusted external identifiers retained for this final record.
Cas
40581-17-7
Herb
HBIN047980
Npass
NPC87395
Tcmid
22503
Tcmsp
MOL004928MOL008161MOL010860
Sym Map
SMIT06765
Tcm Id
174
Pub Chem
442665
Tcmbank
TCMBANKIN040896
Etcm Ingredient
violanthin
Itcmdb Generated
ITX-INGREDIENT-B4E7FBFD7DAA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1
Mol Wt
578.5230000000005
Cas Id
40581-17-7
Mol Log P
-1.365800000000001
Version
v1,v2
In Ch Ikey
MVOUGOXRXQDXDC-RSPRXDBDSA-N
Ob Score
4.1725927584.1725934.173
Suppress
0
Tcm Name
三色堇
Tcm Name2
SAN SE JIN
Mol2 Path
/TCM_database/2007_3d_all/22519.mol2
Reference
660, 2431
Num Hdonors
10
Tcm Name En
Garden Pansy
Drug Likeness
0.172
Num Hacceptors
14
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
Molecule Weight
578.57
Canonical Smiles
CC1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
Herb Alias Names
40581-17-75,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-oneC101965,7-Dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-8-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)-4H-chromen-4-oneAC1L9D6NSureCN993603SCHEMBL993603CHEBI:9992DTXSID10904828
Molecular Weight
578.160
Molecular Weight
578.52
Molecular Formula
C27H30O14
Molecular Formula
C27H30O14
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.172