Relationship Network
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22025
- Core Entity Id
- 27666
- Source Entity Count
- 1
- Preferred Name
- Ikarisoside f
- Name En
- Pubchem Id
- 123134738
- 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(CO5)O)O)O)O)O
- Molecular Formula
- C31H36O14
- Molecular Weight
- 632.6150
- Inchikey
- ASPIQZXMZNLGRL-NPFMWIEOSA-N
- Inchi
- InChI=1S/C31H36O14/c1-12(2)4-9-16-17(33)10-18(34)20-23(38)28(26(43-27(16)20)14-5-7-15(32)8-6-14)44-31-29(24(39)21(36)13(3)42-31)45-30-25(40)22(37)19(35)11-41-30/h4-8,10,13,19,21-22,24-25,29-37,39-40H,9,11H2,1-3H3/t13-,19+,21-,22-,24+,25+,29+,30-,31-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](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](CO5)O)O)O)O)O
- Cas Id
- Ob Score
- 1.9538
- Mol Logp
- 0.7551
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1680
- Polar Surface Area
- 225.0000
- Molecular Volume
- 390.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ikarisoside F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ikarisoside F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ikarisoside F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ikarisoside f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ikarisoside f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
113558-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
113558-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-((2S,3S,5R)-4,5-dihydroxy-6-methyl-3-((2S,3R,5R)-3,4,5-trihydroxyoxan-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-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-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
TCMBank
Preferred
No
Name
3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,5R)-3,4,5-trihydroxyoxan-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-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0861
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0861
Role
alias
Source
HERB_v2
Preferred
No
Name
Ikarisoside-F
Role
alias
Source
HERB_v2
Preferred
No
Name
Ikarisoside-F
Role
alias
Source
itcmdb_public
Preferred
No
Name
ikarisoside f
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
113558-14-83-(((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one3-((2S,3S,5R)-4,5-dihydroxy-6-methyl-3-((2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromone3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-chromenone3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-oneHY-N0861Ikarisoside-F
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029992
Tcmid
10962
Tcmsp
MOL004435
Sym Map
SMIT06359
Pub Chem
123134738137705382139640601396406144258784
Tcmbank
TCMBANKIN037145
Etcm Ingredient
Ikarisoside F
Itcmdb Generated
ITX-INGREDIENT-04F6C3082A2E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C31H36O14/c1-12(2)4-9-16-17(33)10-18(34)20-23(38)28(26(43-27(16)20)14-5-7-15(32)8-6-14)44-31-29(24(39)21(36)13(3)42-31)45-30-25(40)22(37)19(35)11-41-30/h4-8,10,13,19,21-22,24-25,29-37,39-40H,9,11H2,1-3H3/t13-,19+,21-,22-,24+,25+,29+,30-,31-/m0/s1
Mol Wt
632.6150000000005
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(CO5)O)O)O)O)O
37 Flag
37
C Count
31
Mol Log P
0.7550999999999992
N Count
0
O Count
14
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
ASPIQZXMZNLGRL-NPFMWIEOSA-N
Ob Score
1.9538355171.9538361.954
Suppress
0
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium brevicornum/structure/ikarisoside F.mol2
Num Hdonors
8
Num H Donors
8
Drug Likeness
0.168
Num Hacceptors
14
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](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](CO5)O)O)O)O)O
Molecule Weight
632.67
Num H Acceptors
14
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(CO5)O)O)O)O)O
Herb Alias Names
113558-14-83-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-oneIkarisoside-F3-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-((2S,3S,5R)-4,5-dihydroxy-6-methyl-3-((2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-(((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-oneHY-N0861
Molecular Weight
632.210
Molecular Volume
390
Molecular Weight
632.6 g/mol
Molecular Formula
C31H36O14
Molecular Formula
C31H36O14
Molecular Formula
C31H36O14
Num Rotatable Bonds
7
Num Rotatable Bonds
7
Molecular Polar Surface Area
225
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.168