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
- 22022
- Core Entity Id
- 27663
- Source Entity Count
- 1
- Preferred Name
- Ikarisoside b
- Name En
- Pubchem Id
- 44258785
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
- Molecular Formula
- C32H38O15
- Molecular Weight
- 662.6410
- Inchikey
- FWINXQRXURMYOG-DDRNJWBXSA-N
- Inchi
- InChI=1S/C32H38O15/c1-12(2)4-9-16-17(35)10-18(36)20-23(39)29(27(45-28(16)20)14-5-7-15(34)8-6-14)46-32-30(25(41)21(37)13(3)43-32)47-31-26(42)24(40)22(38)19(11-33)44-31/h4-8,10,13,19,21-22,24-26,30-38,40-42H,9,11H2,1-3H3/t13-,19+,21-,22+,24-,25+,26+,30+,31-,32?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1160
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ikarisoside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ikarisoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ikarisoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ikarisoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ikarisoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
113558-10-4
Role
alias
Source
HERB_v2
Preferred
No
Name
113558-10-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy)-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-2-O-hexopyranosylhexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-2-O-hexopyranosylhexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:187800
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:187800
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60921106
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60921106
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
113558-10-43-((3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy)-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one3-[(3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one3-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-2-O-hexopyranosylhexopyranosideCHEBI:187800DTXSID60921106
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029989
Npass
NPC77284
Tcmid
10961
Sym Map
SMIT24571
Pub Chem
442587855481981
Tcmbank
TCMBANKIN030039
Etcm Ingredient
Ikarisoside B
Itcmdb Generated
ITX-INGREDIENT-2D66D71020DCITX-INGREDIENT-94039B1130F7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H38O15/c1-12(2)4-9-16-17(35)10-18(36)20-23(39)29(27(45-28(16)20)14-5-7-15(34)8-6-14)46-32-30(25(41)21(37)13(3)43-32)47-31-26(42)24(40)22(38)19(11-33)44-31/h4-8,10,13,19,21-22,24-26,30-38,40-42H,9,11H2,1-3H3/t13-,19+,21-,22+,24-,25+,26+,30+,31-,32?/m0/s1
Mol Wt
662.6410000000005
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
Mol Log P
0.1159999999999993
Version
v2
In Ch Ikey
FWINXQRXURMYOG-DDRNJWBXSA-N
Suppress
0
Num Hdonors
9
Drug Likeness
0.145
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
Herb Alias Names
113558-10-43-((3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy)-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one3-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-[(3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-oneDTXSID60921106CHEBI:1878003-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-2-O-hexopyranosylhexopyranoside
Molecular Weight
662.220
Molecular Weight
662.6 g/mol
Molecular Formula
C32H38O15
Molecular Formula
C32H38O15
Molecular Formula
C32H38O15
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.145