Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23450
- Core Entity Id
- 29248
- Source Entity Count
- 1
- Preferred Name
- Kaempferide-3-o-neohesperidoside
- Name En
- Pubchem Id
- 44257994
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)OC)CO)O)O)O)O)O
- Molecular Formula
- C28H32O15
- Molecular Weight
- 608.5490
- Inchikey
- BZRYTCVZZLOPIO-BPEQWIGQSA-N
- Inchi
- InChI=1S/C28H32O15/c1-10-18(32)21(35)23(37)27(39-10)43-26-22(36)19(33)16(9-29)41-28(26)42-25-20(34)17-14(31)7-12(30)8-15(17)40-24(25)11-3-5-13(38-2)6-4-11/h3-8,10,16,18-19,21-23,26-33,35-37H,9H2,1-2H3/t10?,16?,18-,19+,21?,22-,23-,26?,27-,28-/m0/s1
- Isomeric Smiles
- CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)OC)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0897
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kaempferide-3-O-neohesperidoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kaempferide-3-o-neohesperidoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferide-3-o-neohesperidoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
穗状闭鞘姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SUI ZHUANG BI QIAO JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cana do brejo (in Brazil)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-((2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196995
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196995
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferide 3-O-neohesperidoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferide 3-O-neohesperidoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 4'-methyl ether 3-neohesperidoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 4'-methyl ether 3-neohesperidoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12110557
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110557
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
穗状闭鞘姜SUI ZHUANG BI QIAO JIANGCana do brejo (in Brazil)3-((2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one3-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-oneCHEBI:196995Kaempferide 3-O-neohesperidosideKaempferol 4'-methyl ether 3-neohesperidosideLMPK12110557
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031748
Tcmid
12013
Pub Chem
44257994
Tcmbank
TCMBANKIN046623
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H32O15/c1-10-18(32)21(35)23(37)27(39-10)43-26-22(36)19(33)16(9-29)41-28(26)42-25-20(34)17-14(31)7-12(30)8-15(17)40-24(25)11-3-5-13(38-2)6-4-11/h3-8,10,16,18-19,21-23,26-33,35-37H,9H2,1-2H3/t10?,16?,18-,19+,21?,22-,23-,26?,27-,28-/m0/s1
Mol Wt
608.5490000000007
Mol Log P
-1.0897
In Ch Ikey
BZRYTCVZZLOPIO-BPEQWIGQSA-N
Tcm Name
穗状闭鞘姜
Tcm Name2
SUI ZHUANG BI QIAO JIANG
Mol2 Path
/TCM_database/2007_3d_all/12016.mol2
Reference
3898
Num Hdonors
8
Tcm Name En
Cana do brejo (in Brazil)
Drug Likeness
0.159
Num Hacceptors
15
Isomeric Smiles
CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)OC)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)OC)CO)O)O)O)O)O
Herb Alias Names
Kaempferide 3-O-neohesperidosideKaempferol 4'-methyl ether 3-neohesperidoside3-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one3-((2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-oneCHEBI:196995LMPK12110557
Molecular Weight
608.5 g/mol
Molecular Formula
C28H32O15
Num Rotatable Bonds
7