Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25163
- Core Entity Id
- 31163
- Source Entity Count
- 1
- Preferred Name
- Lychnose
- Name En
- Pubchem Id
- 25079986
- Smiles Canonical
- C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C24H42O21
- Molecular Weight
- 666.5790
- Inchikey
- BNOGJEJAYILSFT-XNSRJBNMSA-N
- Inchi
- InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
- Isomeric Smiles
- C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -9.7472
- Num H Donors
- 14
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lychnose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lychnose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lychnose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lychnose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(F)-alpha-D-galactosylraffinose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1F-alpha-D-Galactosylraffinose
Role
alias
Source
HERB_v2
Preferred
No
Name
512-65-2
Role
alias
Source
HERB_v2
Preferred
No
Name
512-65-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08242
Role
alias
Source
HERB_v2
Preferred
No
Name
C08242
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:27603
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27603
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40965467
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40965467
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexopyranosyl-(1->1)hex-2-ulofuranosyl hexopyranosyl-(1->6)hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexopyranosyl-(1->1)hex-2-ulofuranosyl hexopyranosyl-(1->6)hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27103221
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27103221
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol1(F)-alpha-D-galactosylraffinose1F-alpha-D-Galactosylraffinose512-65-2C08242CHEBI:27603DTXSID40965467Hexopyranosyl-(1->1)hex-2-ulofuranosyl hexopyranosyl-(1->6)hexopyranosideQ27103221
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033910
Tcmid
13171
Pub Chem
25079986
Tcmbank
TCMBANKIN039057
Etcm Ingredient
Lychnose
Itcmdb Generated
ITX-INGREDIENT-C8820E14F59C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
Mol Wt
666.5790000000009
Smiles
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)O
Mol Log P
-9.7472
In Ch Ikey
BNOGJEJAYILSFT-XNSRJBNMSA-N
Mol2 Path
/TCM_database/2007_3d_all/13178.mol2
Reference
6
Num Hdonors
14
Drug Likeness
0.097
Num Hacceptors
21
Isomeric Smiles
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O
Canonical Smiles
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)O
Herb Alias Names
1F-alpha-D-Galactosylraffinose1(F)-alpha-D-galactosylraffinoseC08242512-65-2(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:27603DTXSID40965467Q27103221Hexopyranosyl-(1->1)hex-2-ulofuranosyl hexopyranosyl-(1->6)hexopyranoside
Molecular Weight
666.220
Molecular Weight
666.6 g/mol
Molecular Formula
C24H42O21
Molecular Formula
C24H42O21
Molecular Formula
C24H42O21
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.097